2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid

C61H86N22O15S2 — CID 155548165

About 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid

2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid (PubChem CID 155548165) has the molecular formula C61H86N22O15S2 and a molecular weight of 1431.63 g/mol. Its IUPAC name is 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid
• PubChem CID: 155548165
• Molecular Formula: C61H86N22O15S2
• Molecular Weight: 1431.63 g/mol
• Exact Mass: 1430.61
• IUPAC Name: 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C61H86N22O15S2/c1-31-50(89)77-40(21-33-25-71-36-13-6-5-12-35(33)36)54(93)75-37(14-7-17-69-60(64)65)52(91)81-44(49(63)88)28-99-100-29-45(82-55(94)41(74-47(85)24-62)22-34-26-68-30-72-34)57(96)80-43(27-84)56(95)79-42(23-48(86)87)59(98)83-19-9-16-46(83)58(97)76-38(15-8-18-70-61(66)67)51(90)78-39(53(92)73-31)20-32-10-3-2-4-11-32/h2-6,10-13,25-26,30-31,37-46,71,84H,7-9,14-24,27-29,62H2,1H3,(H2,63,88)(H,68,72)(H,73,92)(H,74,85)(H,75,93)(H,76,97)(H,77,89)(H,78,90)(H,79,95)(H,80,96)(H,81,91)(H,82,94)(H,86,87)(H4,64,65,69)(H4,66,67,70)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: QJLUBHPOTNSEFP-CGVSSQDFSA-N
• XLogP: -6.81
• TPSA: 611.22 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.63
LogP ≤ 5	-6.81
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	20

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 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid (CID 155548165) is 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid?

The InChIKey is QJLUBHPOTNSEFP-CGVSSQDFSA-N. The full InChI is InChI=1S/C61H86N22O15S2/c1-31-50(89)77-40(21-33-25-71-36-13-6-5-12-35(33)36)54(93)75-37(14-7-17-69-60(64)65)52(91)81-44(49(63)88)28-99-100-29-45(82-55(94)41(74-47(85)24-62)22-34-26-68-30-72-34)57(96)80-43(27-84)56(95)79-42(23-48(86)87)59(98)83-19-9-16-46(83)58(97)76-38(15-8-18-70-61(66)67)51(90)78-39(53(92)73-31)20-32-10-3-2-4-11-32/h2-6,10-13,25-26,30-31,37-46,71,84H,7-9,14-24,27-29,62H2,1H3,(H2,63,88)(H,68,72)(H,73,92)(H,74,85)(H,75,93)(H,76,97)(H,77,89)(H,78,90)(H,79,95)(H,80,96)(H,81,91)(H,82,94)(H,86,87)(H4,64,65,69)(H4,66,67,70)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid?

2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid has a molecular weight of 1431.63 g/mol, XLogP of -6.81, 22 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9R,14R,17S,20S,23S,26S,29S,32S)-9-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-26-benzyl-14-carbamoyl-17,29-bis[3-(diaminomethylideneamino)propyl]-6-(hydroxymethyl)-20-(1H-indol-3-ylmethyl)-23-methyl-2,5,8,16,19,22,25,28,31-nonaoxo-11,12-dithia-1,4,7,15,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-3-yl]acetic acid is sourced from PubChem (CID 155548165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).