(3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide

C66H82N16O14 — CID 73353066

About (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide

(3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide (PubChem CID 73353066) has the molecular formula C66H82N16O14 and a molecular weight of 1323.48 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide
• PubChem CID: 73353066
• Molecular Formula: C66H82N16O14
• Molecular Weight: 1323.48 g/mol
• Exact Mass: 1322.62
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C66H82N16O14/c1-37-57(88)78-49(32-38-12-5-2-6-13-38)64(95)82-53(65(96)77-48(56(69)87)31-42-21-25-44(84)26-22-42)36-73-55(86)28-27-47(75-58(89)45(67)30-41-19-23-43(83)24-20-41)60(91)76-46(18-11-29-72-66(70)71)59(90)79-50(33-39-14-7-3-8-15-39)62(93)80-51(34-40-16-9-4-10-17-40)63(94)81-52(35-54(68)85)61(92)74-37/h2-10,12-17,19-26,37,45-53,83-84H,11,18,27-36,67H2,1H3,(H2,68,85)(H2,69,87)(H,73,86)(H,74,92)(H,75,89)(H,76,91)(H,77,96)(H,78,88)(H,79,90)(H,80,93)(H,81,94)(H,82,95)(H4,70,71,72)/t37-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
• InChIKey: KEICKFACMXRXAO-QTDVOZQNSA-N
• XLogP: -3.35
• TPSA: 508.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.48
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide (CID 73353066) is (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide?

The InChIKey is KEICKFACMXRXAO-QTDVOZQNSA-N. The full InChI is InChI=1S/C66H82N16O14/c1-37-57(88)78-49(32-38-12-5-2-6-13-38)64(95)82-53(65(96)77-48(56(69)87)31-42-21-25-44(84)26-22-42)36-73-55(86)28-27-47(75-58(89)45(67)30-41-19-23-43(83)24-20-41)60(91)76-46(18-11-29-72-66(70)71)59(90)79-50(33-39-14-7-3-8-15-39)62(93)80-51(34-40-16-9-4-10-17-40)63(94)81-52(35-54(68)85)61(92)74-37/h2-10,12-17,19-26,37,45-53,83-84H,11,18,27-36,67H2,1H3,(H2,68,85)(H2,69,87)(H,73,86)(H,74,92)(H,75,89)(H,76,91)(H,77,96)(H,78,88)(H,79,90)(H,80,93)(H,81,94)(H,82,95)(H4,70,71,72)/t37-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide?

(3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide has a molecular weight of 1323.48 g/mol, XLogP of -3.35, 21 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-24-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-12-(2-amino-2-oxoethyl)-6,15,18-tribenzyl-21-[3-(diaminomethylideneamino)propyl]-9-methyl-5,8,11,14,17,20,23,27-octaoxo-1,4,7,10,13,16,19,22-octazacycloheptacosane-3-carboxamide is sourced from PubChem (CID 73353066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).