(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide

C48H60N6O7 — CID 25033789

IUPAC(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide
SMILESCN(C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C48H60N6O7/c1-52(41(44(50)57)28-33-18-10-5-11-19-33)47(60)43(30-35-22-14-7-15-23-35)54(3)48(61)42(29-34-20-12-6-13-21-34)53(2)46(59)40(27-32-16-8-4-9-17-32)51-45(58)39(49)26-36-24-37(55)31-38(56)25-36/h5-7,10-15,18-25,31-32,39-43,55-56H,4,8-9,16-17,26-30,49H2,1-3H3,(H2,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1
InChIKeyQPIKNYSVNFYWPF-ZSDKEGLESA-N
MW833.04 g/mol
LogP4.12
Rot. Bonds19

About (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide

(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide (PubChem CID 25033789) has the molecular formula C48H60N6O7 and a molecular weight of 833.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide
PubChem CID25033789
Molecular FormulaC48H60N6O7
Molecular Weight833.04 g/mol
Exact Mass832.45
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide
SMILESCN(C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C48H60N6O7/c1-52(41(44(50)57)28-33-18-10-5-11-19-33)47(60)43(30-35-22-14-7-15-23-35)54(3)48(61)42(29-34-20-12-6-13-21-34)53(2)46(59)40(27-32-16-8-4-9-17-32)51-45(58)39(49)26-36-24-37(55)31-38(56)25-36/h5-7,10-15,18-25,31-32,39-43,55-56H,4,8-9,16-17,26-30,49H2,1-3H3,(H2,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1
InChIKeyQPIKNYSVNFYWPF-ZSDKEGLESA-N
XLogP4.12
TPSA199.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.04
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide (CID 25033789) is (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide is CN(C(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)Cc1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide?
The InChIKey is QPIKNYSVNFYWPF-ZSDKEGLESA-N. The full InChI is InChI=1S/C48H60N6O7/c1-52(41(44(50)57)28-33-18-10-5-11-19-33)47(60)43(30-35-22-14-7-15-23-35)54(3)48(61)42(29-34-20-12-6-13-21-34)53(2)46(59)40(27-32-16-8-4-9-17-32)51-45(58)39(49)26-36-24-37(55)31-38(56)25-36/h5-7,10-15,18-25,31-32,39-43,55-56H,4,8-9,16-17,26-30,49H2,1-3H3,(H2,50,57)(H,51,58)/t39-,40-,41-,42-,43-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide?
(2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide has a molecular weight of 833.04 g/mol, XLogP of 4.12, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(3,5-dihydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-3-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 25033789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).