(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

C67H92N16O17 — CID 25078194

About (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (PubChem CID 25078194) has the molecular formula C67H92N16O17 and a molecular weight of 1393.57 g/mol. Its IUPAC name is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• PubChem CID: 25078194
• Molecular Formula: C67H92N16O17
• Molecular Weight: 1393.57 g/mol
• Exact Mass: 1392.68
• IUPAC Name: (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@@H]1CC(O)CN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC(O)CN2C1=O
• InChI: InChI=1S/C67H92N16O17/c1-3-4-16-47(77-63(96)54-31-43(88)35-83(54)66(99)52(29-39-20-22-41(86)23-21-39)81-62(95)53(36-84)74-37(2)85)58(91)78-49-24-25-56(89)100-73-27-11-10-18-46(57(68)90)75-61(94)51(30-40-33-72-45-17-9-8-15-44(40)45)79-59(92)48(19-12-26-71-67(69)70)76-60(93)50(28-38-13-6-5-7-14-38)80-64(97)55-32-42(87)34-82(55)65(49)98/h5-9,13-15,17,20-23,33,42-43,46-55,72-73,84,86-88H,3-4,10-12,16,18-19,24-32,34-36H2,1-2H3,(H2,68,90)(H,74,85)(H,75,94)(H,76,93)(H,77,96)(H,78,91)(H,79,92)(H,80,97)(H,81,95)(H4,69,70,71)/t42?,43?,46-,47-,48-,49-,50+,51-,52-,53+,54-,55-/m0/s1
• InChIKey: AQXYPENLWJQSIO-WBOHOCCVSA-N
• XLogP: -3.54
• TPSA: 515.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.57
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The IUPAC name of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (CID 25078194) is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

What is the SMILES notation for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The canonical SMILES for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is CCCC[C@H](NC(=O)[C@@H]1CC(O)CN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC(O)CN2C1=O.

What is the InChIKey of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The InChIKey is AQXYPENLWJQSIO-WBOHOCCVSA-N. The full InChI is InChI=1S/C67H92N16O17/c1-3-4-16-47(77-63(96)54-31-43(88)35-83(54)66(99)52(29-39-20-22-41(86)23-21-39)81-62(95)53(36-84)74-37(2)85)58(91)78-49-24-25-56(89)100-73-27-11-10-18-46(57(68)90)75-61(94)51(30-40-33-72-45-17-9-8-15-44(40)45)79-59(92)48(19-12-26-71-67(69)70)76-60(93)50(28-38-13-6-5-7-14-38)80-64(97)55-32-42(87)34-82(55)65(49)98/h5-9,13-15,17,20-23,33,42-43,46-55,72-73,84,86-88H,3-4,10-12,16,18-19,24-32,34-36H2,1-2H3,(H2,68,90)(H,74,85)(H,75,94)(H,76,93)(H,77,96)(H,78,91)(H,79,92)(H,80,97)(H,81,95)(H4,69,70,71)/t42?,43?,46-,47-,48-,49-,50+,51-,52-,53+,54-,55-/m0/s1.

What are the key properties of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide has a molecular weight of 1393.57 g/mol, XLogP of -3.54, 23 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is sourced from PubChem (CID 25078194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).