(3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid

C72H87N17O16 — CID 73356089

About (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid

(3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid (PubChem CID 73356089) has the molecular formula C72H87N17O16 and a molecular weight of 1446.59 g/mol. Its IUPAC name is (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid.

Molecular Properties

• Compound Name: (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid
• PubChem CID: 73356089
• Molecular Formula: C72H87N17O16
• Molecular Weight: 1446.59 g/mol
• Exact Mass: 1445.65
• IUPAC Name: (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid
• SMILES: C[C@@H]1NC(=O)[C@H](CC(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]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C72H87N17O16/c1-39-61(95)82-52(33-41-15-7-4-8-16-41)67(101)87-72(2,70(104)105)89(57(60(75)94)34-43-23-27-46(91)28-24-43)59(93)37-55(86-62(96)48(73)31-42-21-25-45(90)26-22-42)69(103)88-30-12-20-56(88)68(102)85-51(32-40-13-5-3-6-14-40)65(99)81-50(19-11-29-78-71(76)77)63(97)83-53(35-44-38-79-49-18-10-9-17-47(44)49)66(100)84-54(36-58(74)92)64(98)80-39/h3-10,13-18,21-28,38-39,48,50-57,79,90-91H,11-12,19-20,29-37,73H2,1-2H3,(H2,74,92)(H2,75,94)(H,80,98)(H,81,99)(H,82,95)(H,83,97)(H,84,100)(H,85,102)(H,86,96)(H,87,101)(H,104,105)(H4,76,77,78)/t39-,48-,50-,51+,52-,53-,54-,55-,56-,57-,72-/m0/s1
• InChIKey: SEYGCFZCZOOPJP-PPTGEIPLSA-N
• XLogP: -2.24
• TPSA: 543.57 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.59
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid?

The IUPAC name of (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid (CID 73356089) is (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid.

What is the SMILES notation for (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid?

The canonical SMILES for (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid is C[C@@H]1NC(=O)[C@H](CC(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]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid?

The InChIKey is SEYGCFZCZOOPJP-PPTGEIPLSA-N. The full InChI is InChI=1S/C72H87N17O16/c1-39-61(95)82-52(33-41-15-7-4-8-16-41)67(101)87-72(2,70(104)105)89(57(60(75)94)34-43-23-27-46(91)28-24-43)59(93)37-55(86-62(96)48(73)31-42-21-25-45(90)26-22-42)69(103)88-30-12-20-56(88)68(102)85-51(32-40-13-5-3-6-14-40)65(99)81-50(19-11-29-78-71(76)77)63(97)83-53(35-44-38-79-49-18-10-9-17-47(44)49)66(100)84-54(36-58(74)92)64(98)80-39/h3-10,13-18,21-28,38-39,48,50-57,79,90-91H,11-12,19-20,29-37,73H2,1-2H3,(H2,74,92)(H2,75,94)(H,80,98)(H,81,99)(H,82,95)(H,83,97)(H,84,100)(H,85,102)(H,86,96)(H,87,101)(H,104,105)(H4,76,77,78)/t39-,48-,50-,51+,52-,53-,54-,55-,56-,57-,72-/m0/s1.

What are the key properties of (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid?

(3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid has a molecular weight of 1446.59 g/mol, XLogP of -2.24, 21 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10S,13S,16S,19S,22S,25R,28S)-6-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-(2-amino-2-oxoethyl)-10,25-dibenzyl-22-[3-(diaminomethylideneamino)propyl]-19-(1H-indol-3-ylmethyl)-7,13-dimethyl-2,5,9,12,15,18,21,24,27-nonaoxo-1,6,8,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontane-7-carboxylic acid is sourced from PubChem (CID 73356089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).