(2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide

C65H77ClN10O20 — CID 176899519

About (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide

(2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide (PubChem CID 176899519) has the molecular formula C65H77ClN10O20 and a molecular weight of 1353.83 g/mol. Its IUPAC name is (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide
• PubChem CID: 176899519
• Molecular Formula: C65H77ClN10O20
• Molecular Weight: 1353.83 g/mol
• Exact Mass: 1352.50
• IUPAC Name: (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C65H77ClN10O20/c1-3-65(93)38-23-44-58-36(28-76(44)63(91)37(38)30-95-64(65)92)57-40(14-13-35-33(2)39(66)24-43(74-58)56(35)57)71-53(84)31-94-32-70-49(80)18-16-45(78)42(22-34-10-6-4-7-11-34)73-52(83)27-68-51(82)26-69-62(90)41(72-50(81)12-8-5-9-21-75-54(85)19-20-55(75)86)15-17-48(79)67-25-46-59(87)61(89)60(88)47(29-77)96-46/h4,6-7,10-11,19-20,23-24,40-42,46-47,59-61,77,87-89,93H,3,5,8-9,12-18,21-22,25-32H2,1-2H3,(H,67,79)(H,68,82)(H,69,90)(H,70,80)(H,71,84)(H,72,81)(H,73,83)/t40-,41-,42-,46-,47+,59-,60+,61+,65-/m0/s1
• InChIKey: HAQGVVDTIIAIDZ-BCELEFAJSA-N
• XLogP: -1.75
• TPSA: 438.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.83
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The IUPAC name of (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide (CID 176899519) is (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide.

What is the SMILES notation for (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The canonical SMILES for (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The InChIKey is HAQGVVDTIIAIDZ-BCELEFAJSA-N. The full InChI is InChI=1S/C65H77ClN10O20/c1-3-65(93)38-23-44-58-36(28-76(44)63(91)37(38)30-95-64(65)92)57-40(14-13-35-33(2)39(66)24-43(74-58)56(35)57)71-53(84)31-94-32-70-49(80)18-16-45(78)42(22-34-10-6-4-7-11-34)73-52(83)27-68-51(82)26-69-62(90)41(72-50(81)12-8-5-9-21-75-54(85)19-20-55(75)86)15-17-48(79)67-25-46-59(87)61(89)60(88)47(29-77)96-46/h4,6-7,10-11,19-20,23-24,40-42,46-47,59-61,77,87-89,93H,3,5,8-9,12-18,21-22,25-32H2,1-2H3,(H,67,79)(H,68,82)(H,69,90)(H,70,80)(H,71,84)(H,72,81)(H,73,83)/t40-,41-,42-,46-,47+,59-,60+,61+,65-/m0/s1.

What are the key properties of (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

(2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide has a molecular weight of 1353.83 g/mol, XLogP of -1.75, 31 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[2-[[(2S)-6-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide is sourced from PubChem (CID 176899519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).