(6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide

C65H80N16O14S4 — CID 91932915

About (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide

(6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide (PubChem CID 91932915) has the molecular formula C65H80N16O14S4 and a molecular weight of 1437.72 g/mol. Its IUPAC name is (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide
• PubChem CID: 91932915
• Molecular Formula: C65H80N16O14S4
• Molecular Weight: 1437.72 g/mol
• Exact Mass: 1436.49
• IUPAC Name: (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CSSSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C65H80N16O14S4/c1-36-56(87)75-46(29-37-12-5-2-6-13-37)61(92)79-52(64(95)74-45(54(85)55(67)86)28-40-19-23-42(82)24-20-40)35-97-99-98-96-34-51(80-62(93)50(81-70)32-41-21-25-43(83)26-22-41)63(94)73-44(18-11-27-71-65(68)69)57(88)76-47(30-38-14-7-3-8-15-38)59(90)77-48(31-39-16-9-4-10-17-39)60(91)78-49(33-53(66)84)58(89)72-36/h2-10,12-17,19-26,36,44-52,81-83H,11,18,27-35,70H2,1H3,(H2,66,84)(H2,67,86)(H,72,89)(H,73,94)(H,74,95)(H,75,87)(H,76,88)(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H4,68,69,71)/t36-,44+,45-,46+,47-,48+,49-,50-,51+,52+/m0/s1
• InChIKey: OKOCHODOEYLAGS-IYYUMRKJSA-N
• XLogP: -1.29
• TPSA: 505.56 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.72
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide?

The IUPAC name of (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide (CID 91932915) is (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide.

What is the SMILES notation for (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide?

The canonical SMILES for (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CSSSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide?

The InChIKey is OKOCHODOEYLAGS-IYYUMRKJSA-N. The full InChI is InChI=1S/C65H80N16O14S4/c1-36-56(87)75-46(29-37-12-5-2-6-13-37)61(92)79-52(64(95)74-45(54(85)55(67)86)28-40-19-23-42(82)24-20-40)35-97-99-98-96-34-51(80-62(93)50(81-70)32-41-21-25-43(83)26-22-41)63(94)73-44(18-11-27-71-65(68)69)57(88)76-47(30-38-14-7-3-8-15-38)59(90)77-48(31-39-16-9-4-10-17-39)60(91)78-49(33-53(66)84)58(89)72-36/h2-10,12-17,19-26,36,44-52,81-83H,11,18,27-35,70H2,1H3,(H2,66,84)(H2,67,86)(H,72,89)(H,73,94)(H,74,95)(H,75,87)(H,76,88)(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H4,68,69,71)/t36-,44+,45-,46+,47-,48+,49-,50-,51+,52+/m0/s1.

What are the key properties of (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide?

(6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide has a molecular weight of 1437.72 g/mol, XLogP of -1.29, 23 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,15S,18R,21S,24R,27S)-N-[(2S)-4-amino-1-(4-hydroxyphenyl)-3,4-dioxobutan-2-yl]-15-(2-amino-2-oxoethyl)-9,18,21-tribenzyl-24-(3-carbamimidamidopropyl)-27-[[(2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoyl]amino]-12-methyl-8,11,14,17,20,23,26-heptaoxo-1,2,3,4-tetrathia-7,10,13,16,19,22,25-heptazacyclooctacosane-6-carboxamide is sourced from PubChem (CID 91932915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).