(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid

C50H60ClN5O12 — CID 90165200

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
SMILESC[C@H](NC(=O)[C@H](c1ccc(O)cc1)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C50H60ClN5O12/c1-30(42(58)55-40(46(62)63)29-31-12-26-38(27-13-31)66-48(65)68-50(5,6)7)53-44(60)41(34-20-24-37(57)25-21-34)56(8)45(61)39(11-9-10-28-52-47(64)67-49(2,3)4)54-43(59)35-16-14-32(15-17-35)33-18-22-36(51)23-19-33/h12-27,30,39-41,57H,9-11,28-29H2,1-8H3,(H,52,64)(H,53,60)(H,54,59)(H,55,58)(H,62,63)/t30-,39-,40-,41-/m0/s1
InChIKeyLYSAVBRIJCDYSW-FDEVYTQNSA-N
MW958.51 g/mol
LogP7.34
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (PubChem CID 90165200) has the molecular formula C50H60ClN5O12 and a molecular weight of 958.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
PubChem CID90165200
Molecular FormulaC50H60ClN5O12
Molecular Weight958.51 g/mol
Exact Mass957.39
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
SMILESC[C@H](NC(=O)[C@H](c1ccc(O)cc1)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C50H60ClN5O12/c1-30(42(58)55-40(46(62)63)29-31-12-26-38(27-13-31)66-48(65)68-50(5,6)7)53-44(60)41(34-20-24-37(57)25-21-34)56(8)45(61)39(11-9-10-28-52-47(64)67-49(2,3)4)54-43(59)35-16-14-32(15-17-35)33-18-22-36(51)23-19-33/h12-27,30,39-41,57H,9-11,28-29H2,1-8H3,(H,52,64)(H,53,60)(H,54,59)(H,55,58)(H,62,63)/t30-,39-,40-,41-/m0/s1
InChIKeyLYSAVBRIJCDYSW-FDEVYTQNSA-N
XLogP7.34
TPSA239.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500958.51
LogP ≤ 57.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (CID 90165200) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid is C[C@H](NC(=O)[C@H](c1ccc(O)cc1)N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The InChIKey is LYSAVBRIJCDYSW-FDEVYTQNSA-N. The full InChI is InChI=1S/C50H60ClN5O12/c1-30(42(58)55-40(46(62)63)29-31-12-26-38(27-13-31)66-48(65)68-50(5,6)7)53-44(60)41(34-20-24-37(57)25-21-34)56(8)45(61)39(11-9-10-28-52-47(64)67-49(2,3)4)54-43(59)35-16-14-32(15-17-35)33-18-22-36(51)23-19-33/h12-27,30,39-41,57H,9-11,28-29H2,1-8H3,(H,52,64)(H,53,60)(H,54,59)(H,55,58)(H,62,63)/t30-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid has a molecular weight of 958.51 g/mol, XLogP of 7.34, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-2-(4-hydroxyphenyl)acetyl]amino]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid is sourced from PubChem (CID 90165200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).