N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide

C47H63N9O10 — CID 162913968

About N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 162913968) has the molecular formula C47H63N9O10 and a molecular weight of 914.07 g/mol. Its IUPAC name is N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 162913968
• Molecular Formula: C47H63N9O10
• Molecular Weight: 914.07 g/mol
• Exact Mass: 913.47
• IUPAC Name: N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C
• InChI: InChI=1S/C47H63N9O10/c1-5-11-38(59)51-35(24-29-12-8-7-9-13-29)43(62)56-40-28(4)66-46(65)39(27(3)6-2)55-44(63)37(26-31-17-21-33(58)22-18-31)53-41(60)34(14-10-23-50-47(48)49)52-42(61)36(54-45(40)64)25-30-15-19-32(57)20-16-30/h7-9,12-13,15-22,27-28,34-37,39-40,57-58H,5-6,10-11,14,23-26H2,1-4H3,(H,51,59)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,62)(H4,48,49,50)/t27-,28+,34?,35-,36-,37-,39+,40-/m1/s1
• InChIKey: JCZBBRHVEIHWTL-JTHVANQHSA-N
• XLogP: 0.88
• TPSA: 305.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.07
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide (CID 162913968) is N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide is CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C.

What is the InChIKey of N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is JCZBBRHVEIHWTL-JTHVANQHSA-N. The full InChI is InChI=1S/C47H63N9O10/c1-5-11-38(59)51-35(24-29-12-8-7-9-13-29)43(62)56-40-28(4)66-46(65)39(27(3)6-2)55-44(63)37(26-31-17-21-33(58)22-18-31)53-41(60)34(14-10-23-50-47(48)49)52-42(61)36(54-45(40)64)25-30-15-19-32(57)20-16-30/h7-9,12-13,15-22,27-28,34-37,39-40,57-58H,5-6,10-11,14,23-26H2,1-4H3,(H,51,59)(H,52,61)(H,53,60)(H,54,64)(H,55,63)(H,56,62)(H4,48,49,50)/t27-,28+,34?,35-,36-,37-,39+,40-/m1/s1.

What are the key properties of N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide?

N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 914.07 g/mol, XLogP of 0.88, 17 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(3S,6R,12R,15R,16S)-3-[(2R)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-6,12-bis[(4-hydroxyphenyl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 162913968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).