(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate

C123H142N12O37S3 — CID 167570904

About (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate (PubChem CID 167570904) has the molecular formula C123H142N12O37S3 and a molecular weight of 2476.74 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate
• PubChem CID: 167570904
• Molecular Formula: C123H142N12O37S3
• Molecular Weight: 2476.74 g/mol
• Exact Mass: 2474.88
• IUPAC Name: (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate
• SMILES: CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H](CC(=S)Cc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)CC2=CN=CC2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.COc1cc2c(cc1OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(CO)c(CO)cc12
• InChI: InChI=1S/C75H90N8O26S2.C48H52N4O11S/c1-105-60-35-51-52(68(95)66-50-31-46(39-84)47(40-85)32-53(50)71(98)83(67(51)66)22-10-21-82-23-25-106-26-24-82)36-61(60)109-75(104)107-27-28-110-111-41-48(72(99)100)34-59(89)57(37-65(93)94)79-70(97)54(76)38-77-69(96)45(29-43-11-4-2-5-12-43)33-58(88)56(30-44-13-6-3-7-14-44)78-62(90)16-9-8-15-49(87)17-18-55(73(101)102)80-74(103)81-63(108-42-86)19-20-64(91)92;1-6-48(35-21-37-39-31(19-29-9-7-8-10-36(29)50-39)23-52(37)44(56)34(35)24-60-47(48)58)63-45(57)38(25(2)3)51-43(55)30(17-28-15-16-49-22-28)20-33(64)18-27-11-13-32(14-12-27)62-46-41(54)42(59-5)40(53)26(4)61-46/h2-7,11-14,31-32,35-36,42,45,48,54-57,63,84-85H,8-10,15-30,33-34,37-41,76H2,1H3,(H,77,96)(H,78,90)(H,79,97)(H,91,92)(H,93,94)(H,99,100)(H,101,102)(H2,80,81,103);7-14,16,19,21-22,25-26,30,38,40-42,46,53-54H,6,15,17-18,20,23-24H2,1-5H3,(H,51,55)/t45-,48+,54+,55+,56+,57+,63-;26-,30+,38-,40+,41-,42+,46+,48-/m10/s1
• InChIKey: FWYKHXYBIZDWKO-HJGZQFAPSA-N
• XLogP: 8.46
• TPSA: 715.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 64
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.74
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate?

The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate (CID 167570904) is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate is CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H](CC(=S)Cc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)CC2=CN=CC2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.COc1cc2c(cc1OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O)C(=O)c1c-2n(CCCN2CCOCC2)c(=O)c2cc(CO)c(CO)cc12.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate?

The InChIKey is FWYKHXYBIZDWKO-HJGZQFAPSA-N. The full InChI is InChI=1S/C75H90N8O26S2.C48H52N4O11S/c1-105-60-35-51-52(68(95)66-50-31-46(39-84)47(40-85)32-53(50)71(98)83(67(51)66)22-10-21-82-23-25-106-26-24-82)36-61(60)109-75(104)107-27-28-110-111-41-48(72(99)100)34-59(89)57(37-65(93)94)79-70(97)54(76)38-77-69(96)45(29-43-11-4-2-5-12-43)33-58(88)56(30-44-13-6-3-7-14-44)78-62(90)16-9-8-15-49(87)17-18-55(73(101)102)80-74(103)81-63(108-42-86)19-20-64(91)92;1-6-48(35-21-37-39-31(19-29-9-7-8-10-36(29)50-39)23-52(37)44(56)34(35)24-60-47(48)58)63-45(57)38(25(2)3)51-43(55)30(17-28-15-16-49-22-28)20-33(64)18-27-11-13-32(14-12-27)62-46-41(54)42(59-5)40(53)26(4)61-46/h2-7,11-14,31-32,35-36,42,45,48,54-57,63,84-85H,8-10,15-30,33-34,37-41,76H2,1H3,(H,77,96)(H,78,90)(H,79,97)(H,91,92)(H,93,94)(H,99,100)(H,101,102)(H2,80,81,103);7-14,16,19,21-22,25-26,30,38,40-42,46,53-54H,6,15,17-18,20,23-24H2,1-5H3,(H,51,55)/t45-,48+,54+,55+,56+,57+,63-;26-,30+,38-,40+,41-,42+,46+,48-/m10/s1.

What are the key properties of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate?

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate has a molecular weight of 2476.74 g/mol, XLogP of 8.46, 64 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[2,3-bis(hydroxymethyl)-8-methoxy-6-(3-morpholin-4-ylpropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-9-yl]oxycarbonyloxyethyldisulfanyl]methyl]-4-oxoheptanedioic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2R)-5-[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-2-(3H-pyrrol-4-ylmethyl)-4-sulfanylidenepentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 167570904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).