(3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide

C62H97N21O11S2 — CID 170915883

About (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide

(3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide (PubChem CID 170915883) has the molecular formula C62H97N21O11S2 and a molecular weight of 1376.73 g/mol. Its IUPAC name is (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide
• PubChem CID: 170915883
• Molecular Formula: C62H97N21O11S2
• Molecular Weight: 1376.73 g/mol
• Exact Mass: 1375.71
• IUPAC Name: (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C62H97N21O11S2/c63-22-6-3-15-42-59(92)82-27-11-20-49(82)57(90)77-44(17-5-8-24-65)61(94)83-28-12-21-50(83)58(91)76-43(16-4-7-23-64)60(93)81-26-10-19-48(81)56(89)74-41(18-9-25-71-62(68)69)53(86)80-47(55(88)78-45(51(67)84)30-37-32-70-35-73-37)34-96-95-33-46(54(87)75-42)79-52(85)39(66)29-36-31-72-40-14-2-1-13-38(36)40/h1-2,13-14,31-32,35,39,41-50,72H,3-12,15-30,33-34,63-66H2,(H2,67,84)(H,70,73)(H,74,89)(H,75,87)(H,76,91)(H,77,90)(H,78,88)(H,79,85)(H,80,86)(H4,68,69,71)/t39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: GOMONTWKAIFDRY-QNPIOFFVSA-N
• XLogP: -3.31
• TPSA: 520.67 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.73
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

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 (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide?

The IUPAC name of (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide (CID 170915883) is (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide.

What is the SMILES notation for (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide?

The canonical SMILES for (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide is NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide?

The InChIKey is GOMONTWKAIFDRY-QNPIOFFVSA-N. The full InChI is InChI=1S/C62H97N21O11S2/c63-22-6-3-15-42-59(92)82-27-11-20-49(82)57(90)77-44(17-5-8-24-65)61(94)83-28-12-21-50(83)58(91)76-43(16-4-7-23-64)60(93)81-26-10-19-48(81)56(89)74-41(18-9-25-71-62(68)69)53(86)80-47(55(88)78-45(51(67)84)30-37-32-70-35-73-37)34-96-95-33-46(54(87)75-42)79-52(85)39(66)29-36-31-72-40-14-2-1-13-38(36)40/h1-2,13-14,31-32,35,39,41-50,72H,3-12,15-30,33-34,63-66H2,(H2,67,84)(H,70,73)(H,74,89)(H,75,87)(H,76,91)(H,77,90)(H,78,88)(H,79,85)(H,80,86)(H4,68,69,71)/t39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide?

(3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide has a molecular weight of 1376.73 g/mol, XLogP of -3.31, 25 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,21S,24R,29R,32S,35S)-3,12,21-tris(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-32-[3-(diaminomethylideneamino)propyl]-2,5,11,14,20,23,31,34-octaoxo-26,27-dithia-1,4,10,13,19,22,30,33-octazatetracyclo[33.3.0.06,10.015,19]octatriacontane-29-carboxamide is sourced from PubChem (CID 170915883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).