(2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C48H58N8O8 — CID 46880889

IUPAC(2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIInChI=1S/C48H58N8O8/c1-27-15-35(57)16-28(2)37(27)21-39(49)45(61)53-41-19-31-9-5-7-11-33(31)23-55(47(41)63)25-43(59)51-13-14-52-44(60)26-56-24-34-12-8-6-10-32(34)20-42(48(56)64)54-46(62)40(50)22-38-29(3)17-36(58)18-30(38)4/h5-12,15-18,39-42,57-58H,13-14,19-26,49-50H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t39-,40-,41-,42-/m0/s1
InChIKeyRADODKJLZRLHCQ-IWWWZYECSA-N
MW875.04 g/mol
LogP1.14
Rot. Bonds15

About (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 46880889) has the molecular formula C48H58N8O8 and a molecular weight of 875.04 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID46880889
Molecular FormulaC48H58N8O8
Molecular Weight875.04 g/mol
Exact Mass874.44
IUPAC Name(2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIInChI=1S/C48H58N8O8/c1-27-15-35(57)16-28(2)37(27)21-39(49)45(61)53-41-19-31-9-5-7-11-33(31)23-55(47(41)63)25-43(59)51-13-14-52-44(60)26-56-24-34-12-8-6-10-32(34)20-42(48(56)64)54-46(62)40(50)22-38-29(3)17-36(58)18-30(38)4/h5-12,15-18,39-42,57-58H,13-14,19-26,49-50H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t39-,40-,41-,42-/m0/s1
InChIKeyRADODKJLZRLHCQ-IWWWZYECSA-N
XLogP1.14
TPSA249.52 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.04
LogP ≤ 51.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 46880889) is (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is RADODKJLZRLHCQ-IWWWZYECSA-N. The full InChI is InChI=1S/C48H58N8O8/c1-27-15-35(57)16-28(2)37(27)21-39(49)45(61)53-41-19-31-9-5-7-11-33(31)23-55(47(41)63)25-43(59)51-13-14-52-44(60)26-56-24-34-12-8-6-10-32(34)20-42(48(56)64)54-46(62)40(50)22-38-29(3)17-36(58)18-30(38)4/h5-12,15-18,39-42,57-58H,13-14,19-26,49-50H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 875.04 g/mol, XLogP of 1.14, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S)-2-[2-[2-[[2-[(4S)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]ethylamino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 46880889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).