(3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide

C66H107N23O15 — CID 25084507

About (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide

(3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide (PubChem CID 25084507) has the molecular formula C66H107N23O15 and a molecular weight of 1462.73 g/mol. Its IUPAC name is (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide
• PubChem CID: 25084507
• Molecular Formula: C66H107N23O15
• Molecular Weight: 1462.73 g/mol
• Exact Mass: 1461.83
• IUPAC Name: (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide
• SMILES: C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C66H107N23O15/c1-37(55(95)84-46(25-16-30-76-65(71)72)59(99)83-43(54(70)94)22-10-13-27-67)80-58(98)44-24-12-15-29-75-50(91)34-49(62(102)81-38(2)56(96)85-47(26-17-31-77-66(73)74)61(101)87-45(60(100)86-44)23-11-14-28-68)88-64(104)53(39(3)90)89-63(103)48(33-41-20-8-5-9-21-41)82-52(93)36-78-51(92)35-79-57(97)42(69)32-40-18-6-4-7-19-40/h4-9,18-21,37-39,42-49,53,90H,10-17,22-36,67-69H2,1-3H3,(H2,70,94)(H,75,91)(H,78,92)(H,79,97)(H,80,98)(H,81,102)(H,82,93)(H,83,99)(H,84,95)(H,85,96)(H,86,100)(H,87,101)(H,88,104)(H,89,103)(H4,71,72,76)(H4,73,74,77)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1
• InChIKey: QRTPPIOAYQKBJN-WYNMOEERSA-N
• XLogP: -8.16
• TPSA: 648.48 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.73
LogP ≤ 5	-8.16
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	20

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,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

The IUPAC name of (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide (CID 25084507) is (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide.

What is the SMILES notation for (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

The canonical SMILES for (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide is C[C@H](NC(=O)[C@@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

The InChIKey is QRTPPIOAYQKBJN-WYNMOEERSA-N. The full InChI is InChI=1S/C66H107N23O15/c1-37(55(95)84-46(25-16-30-76-65(71)72)59(99)83-43(54(70)94)22-10-13-27-67)80-58(98)44-24-12-15-29-75-50(91)34-49(62(102)81-38(2)56(96)85-47(26-17-31-77-66(73)74)61(101)87-45(60(100)86-44)23-11-14-28-68)88-64(104)53(39(3)90)89-63(103)48(33-41-20-8-5-9-21-41)82-52(93)36-78-51(92)35-79-57(97)42(69)32-40-18-6-4-7-19-40/h4-9,18-21,37-39,42-49,53,90H,10-17,22-36,67-69H2,1-3H3,(H2,70,94)(H,75,91)(H,78,92)(H,79,97)(H,80,98)(H,81,102)(H,82,93)(H,83,99)(H,84,95)(H,85,96)(H,86,100)(H,87,101)(H,88,104)(H,89,103)(H4,71,72,76)(H4,73,74,77)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1.

What are the key properties of (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide?

(3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide has a molecular weight of 1462.73 g/mol, XLogP of -8.16, 38 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,20S)-3-(4-aminobutyl)-12-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide is sourced from PubChem (CID 25084507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).