(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C70H117N17O19S2 — CID 166703787

About (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 166703787) has the molecular formula C70H117N17O19S2 and a molecular weight of 1564.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 166703787
• Molecular Formula: C70H117N17O19S2
• Molecular Weight: 1564.94 g/mol
• Exact Mass: 1563.82
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H]3CCCCC3N2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C70H117N17O19S2/c1-12-35(6)51(81-55(92)38(9)71)62(99)80-45-33-107-108-70(10,11)54(64(101)83-53(37(8)14-3)67(104)85-26-18-23-47(85)60(97)77-42(68(105)106)30-50(90)91)84-63(100)52(36(7)13-2)82-61(98)49-29-39-20-15-16-22-46(39)87(49)66(103)48-24-19-27-86(48)65(102)41(28-34(4)5)76-58(95)44(32-89)78-56(93)40(21-17-25-74-69(72)73)75-57(94)43(31-88)79-59(45)96/h34-49,51-54,88-89H,12-33,71H2,1-11H3,(H,75,94)(H,76,95)(H,77,97)(H,78,93)(H,79,96)(H,80,99)(H,81,92)(H,82,98)(H,83,101)(H,84,100)(H,90,91)(H,105,106)(H4,72,73,74)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46?,47-,48-,49-,51-,52-,53-,54+/m0/s1
• InChIKey: KROJNGWYMFCYNL-CEHJNFHQSA-N
• XLogP: -2.72
• TPSA: 557.41 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.94
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 166703787) is (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H]3CCCCC3N2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is KROJNGWYMFCYNL-CEHJNFHQSA-N. The full InChI is InChI=1S/C70H117N17O19S2/c1-12-35(6)51(81-55(92)38(9)71)62(99)80-45-33-107-108-70(10,11)54(64(101)83-53(37(8)14-3)67(104)85-26-18-23-47(85)60(97)77-42(68(105)106)30-50(90)91)84-63(100)52(36(7)13-2)82-61(98)49-29-39-20-15-16-22-46(39)87(49)66(103)48-24-19-27-86(48)65(102)41(28-34(4)5)76-58(95)44(32-89)78-56(93)40(21-17-25-74-69(72)73)75-57(94)43(31-88)79-59(45)96/h34-49,51-54,88-89H,12-33,71H2,1-11H3,(H,75,94)(H,76,95)(H,77,97)(H,78,93)(H,79,96)(H,80,99)(H,81,92)(H,82,98)(H,83,101)(H,84,100)(H,90,91)(H,105,106)(H4,72,73,74)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46?,47-,48-,49-,51-,52-,53-,54+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 1564.94 g/mol, XLogP of -2.72, 26 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S,3S)-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,34S)-21-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-29-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-12,18-bis(hydroxymethyl)-25,25-dimethyl-9-(2-methylpropyl)-2,8,11,14,17,20,28,31-octaoxo-23,24-dithia-1,7,10,13,16,19,27,30-octazatetracyclo[30.7.0.03,7.034,39]nonatriacontane-26-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 166703787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).