(2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C58H82N16O11S2 — CID 10102879

About (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10102879) has the molecular formula C58H82N16O11S2 and a molecular weight of 1243.53 g/mol. Its IUPAC name is (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10102879
• Molecular Formula: C58H82N16O11S2
• Molecular Weight: 1243.53 g/mol
• Exact Mass: 1242.58
• IUPAC Name: (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
• InChI: InChI=1S/C58H82N16O11S2/c59-37-31-86-87-32-41(53(81)73-30-36-16-5-4-14-34(36)27-46(73)55(83)74-42-19-7-6-15-35(42)28-45(74)51(79)69-39(56(84)85)18-9-23-65-58(62)63)70-49(77)40(26-33-12-2-1-3-13-33)67-47(75)29-66-50(78)43-20-10-24-71(43)54(82)44-21-11-25-72(44)52(80)38(68-48(37)76)17-8-22-64-57(60)61/h1-5,12-14,16,35,37-46H,6-11,15,17-32,59H2,(H,66,78)(H,67,75)(H,68,76)(H,69,79)(H,70,77)(H,84,85)(H4,60,61,64)(H4,62,63,65)/t35?,37-,38-,39-,40-,41-,42?,43-,44-,45?,46+/m0/s1
• InChIKey: ASTFFRZOMHKQEL-FBVUKKNJSA-N
• XLogP: -1.71
• TPSA: 418.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.53
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10102879) is (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is ASTFFRZOMHKQEL-FBVUKKNJSA-N. The full InChI is InChI=1S/C58H82N16O11S2/c59-37-31-86-87-32-41(53(81)73-30-36-16-5-4-14-34(36)27-46(73)55(83)74-42-19-7-6-15-35(42)28-45(74)51(79)69-39(56(84)85)18-9-23-65-58(62)63)70-49(77)40(26-33-12-2-1-3-13-33)67-47(75)29-66-50(78)43-20-10-24-71(43)54(82)44-21-11-25-72(44)52(80)38(68-48(37)76)17-8-22-64-57(60)61/h1-5,12-14,16,35,37-46H,6-11,15,17-32,59H2,(H,66,78)(H,67,75)(H,68,76)(H,69,79)(H,70,77)(H,84,85)(H4,60,61,64)(H4,62,63,65)/t35?,37-,38-,39-,40-,41-,42?,43-,44-,45?,46+/m0/s1.

What are the key properties of (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1243.53 g/mol, XLogP of -1.71, 15 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(3R)-2-[(3S,9S,12R,17R,20S,26S)-12-amino-20-benzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,19,22,25-hexaoxo-14,15-dithia-1,7,10,18,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-17-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10102879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).