(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide

C45H54N12O6 — CID 59446154

IUPAC(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C45H54N12O6/c1-26(2)24-57(56-44(62)39(19-30-22-50-36-16-10-8-14-33(30)36)53-41(59)34(46)20-31-23-48-25-51-31)45(63)55-38(18-29-21-49-35-15-9-7-13-32(29)35)43(61)54-37(17-28-11-5-4-6-12-28)42(60)52-27(3)40(47)58/h4-16,21-23,25-27,34,37-39,49-50H,17-20,24,46H2,1-3H3,(H2,47,58)(H,48,51)(H,52,60)(H,53,59)(H,54,61)(H,55,63)(H,56,62)/t27-,34-,37+,38-,39+/m0/s1
InChIKeyWUBJNGRVHRATEF-DPJXOFTMSA-N
MW859.01 g/mol
LogP2.00
Rot. Bonds19

About (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide

(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 59446154) has the molecular formula C45H54N12O6 and a molecular weight of 859.01 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID59446154
Molecular FormulaC45H54N12O6
Molecular Weight859.01 g/mol
Exact Mass858.43
IUPAC Name(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESCC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C45H54N12O6/c1-26(2)24-57(56-44(62)39(19-30-22-50-36-16-10-8-14-33(30)36)53-41(59)34(46)20-31-23-48-25-51-31)45(63)55-38(18-29-21-49-35-15-9-7-13-32(29)35)43(61)54-37(17-28-11-5-4-6-12-28)42(60)52-27(3)40(47)58/h4-16,21-23,25-27,34,37-39,49-50H,17-20,24,46H2,1-3H3,(H2,47,58)(H,48,51)(H,52,60)(H,53,59)(H,54,61)(H,55,63)(H,56,62)/t27-,34-,37+,38-,39+/m0/s1
InChIKeyWUBJNGRVHRATEF-DPJXOFTMSA-N
XLogP2.00
TPSA278.11 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.01
LogP ≤ 52.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide (CID 59446154) is (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide is CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is WUBJNGRVHRATEF-DPJXOFTMSA-N. The full InChI is InChI=1S/C45H54N12O6/c1-26(2)24-57(56-44(62)39(19-30-22-50-36-16-10-8-14-33(30)36)53-41(59)34(46)20-31-23-48-25-51-31)45(63)55-38(18-29-21-49-35-15-9-7-13-32(29)35)43(61)54-37(17-28-11-5-4-6-12-28)42(60)52-27(3)40(47)58/h4-16,21-23,25-27,34,37-39,49-50H,17-20,24,46H2,1-3H3,(H2,47,58)(H,48,51)(H,52,60)(H,53,59)(H,54,61)(H,55,63)(H,56,62)/t27-,34-,37+,38-,39+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide?
(2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 859.01 g/mol, XLogP of 2.00, 19 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 59446154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).