(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C87H107N9O13 — CID 161255727

IUPAC(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CC(=O)NC)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C)cc3)nc2)cc1
InChIInChI=1S/C45H56N4O7.C42H51N5O6/c1-8-9-10-11-12-25-55-36-23-19-31(20-24-36)34-28-46-40(47-29-34)32-15-13-30(14-16-32)26-37(48-41(52)33-17-21-35(22-18-33)44(2,3)4)42(53)49-38(27-39(50)51)43(54)56-45(5,6)7;1-6-7-8-9-10-23-53-34-21-17-29(18-22-34)32-26-44-38(45-27-32)30-13-11-28(12-14-30)24-35(40(50)47-36(41(51)52)25-37(48)43-5)46-39(49)31-15-19-33(20-16-31)42(2,3)4/h13-24,28-29,37-38H,8-12,25-27H2,1-7H3,(H,48,52)(H,49,53)(H,50,51);11-22,26-27,35-36H,6-10,23-25H2,1-5H3,(H,43,48)(H,46,49)(H,47,50)(H,51,52)/t37-,38-;35-,36-/m00/s1
InChIKeyVBWRZAOHJYJCPD-FELFRDKQSA-N
MW1486.86 g/mol
LogP14.60
Rot. Bonds36

About (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 161255727) has the molecular formula C87H107N9O13 and a molecular weight of 1486.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID161255727
Molecular FormulaC87H107N9O13
Molecular Weight1486.86 g/mol
Exact Mass1485.80
IUPAC Name(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CC(=O)NC)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C)cc3)nc2)cc1
InChIInChI=1S/C45H56N4O7.C42H51N5O6/c1-8-9-10-11-12-25-55-36-23-19-31(20-24-36)34-28-46-40(47-29-34)32-15-13-30(14-16-32)26-37(48-41(52)33-17-21-35(22-18-33)44(2,3)4)42(53)49-38(27-39(50)51)43(54)56-45(5,6)7;1-6-7-8-9-10-23-53-34-21-17-29(18-22-34)32-26-44-38(45-27-32)30-13-11-28(12-14-30)24-35(40(50)47-36(41(51)52)25-37(48)43-5)46-39(49)31-15-19-33(20-16-31)42(2,3)4/h13-24,28-29,37-38H,8-12,25-27H2,1-7H3,(H,48,52)(H,49,53)(H,50,51);11-22,26-27,35-36H,6-10,23-25H2,1-5H3,(H,43,48)(H,46,49)(H,47,50)(H,51,52)/t37-,38-;35-,36-/m00/s1
InChIKeyVBWRZAOHJYJCPD-FELFRDKQSA-N
XLogP14.60
TPSA316.42 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.86
LogP ≤ 514.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 161255727) is (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CC(=O)NC)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CC(=O)O)C(=O)OC(C)(C)C)cc3)nc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VBWRZAOHJYJCPD-FELFRDKQSA-N. The full InChI is InChI=1S/C45H56N4O7.C42H51N5O6/c1-8-9-10-11-12-25-55-36-23-19-31(20-24-36)34-28-46-40(47-29-34)32-15-13-30(14-16-32)26-37(48-41(52)33-17-21-35(22-18-33)44(2,3)4)42(53)49-38(27-39(50)51)43(54)56-45(5,6)7;1-6-7-8-9-10-23-53-34-21-17-29(18-22-34)32-26-44-38(45-27-32)30-13-11-28(12-14-30)24-35(40(50)47-36(41(51)52)25-37(48)43-5)46-39(49)31-15-19-33(20-16-31)42(2,3)4/h13-24,28-29,37-38H,8-12,25-27H2,1-7H3,(H,48,52)(H,49,53)(H,50,51);11-22,26-27,35-36H,6-10,23-25H2,1-5H3,(H,43,48)(H,46,49)(H,47,50)(H,51,52)/t37-,38-;35-,36-/m00/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 1486.86 g/mol, XLogP of 14.60, 36 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(methylamino)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 161255727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).