methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

C40H60N6O8 — CID 134141602

IUPACmethyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
SMILESCCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C40H60N6O8/c1-8-46(9-2)22-14-13-17-31(37(50)45-34(25-47)40(53)54-7)42-39(52)32(23-26(3)4)43-35(48)28(6)41-38(51)33(24-29-15-11-10-12-16-29)44-36(49)30-20-18-27(5)19-21-30/h10-12,15-16,18-21,26,28,31-34,47H,8-9,13-14,17,22-25H2,1-7H3,(H,41,51)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t28-,31-,32-,33-,34-/m0/s1
InChIKeyVCAQDGBJOWAITH-KMACTHOASA-N
MW752.95 g/mol
LogP2.02
Rot. Bonds23

About methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134141602) has the molecular formula C40H60N6O8 and a molecular weight of 752.95 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
PubChem CID134141602
Molecular FormulaC40H60N6O8
Molecular Weight752.95 g/mol
Exact Mass752.45
IUPAC Namemethyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate
SMILESCCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C40H60N6O8/c1-8-46(9-2)22-14-13-17-31(37(50)45-34(25-47)40(53)54-7)42-39(52)32(23-26(3)4)43-35(48)28(6)41-38(51)33(24-29-15-11-10-12-16-29)44-36(49)30-20-18-27(5)19-21-30/h10-12,15-16,18-21,26,28,31-34,47H,8-9,13-14,17,22-25H2,1-7H3,(H,41,51)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t28-,31-,32-,33-,34-/m0/s1
InChIKeyVCAQDGBJOWAITH-KMACTHOASA-N
XLogP2.02
TPSA195.27 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate (CID 134141602) is methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1)C(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
The InChIKey is VCAQDGBJOWAITH-KMACTHOASA-N. The full InChI is InChI=1S/C40H60N6O8/c1-8-46(9-2)22-14-13-17-31(37(50)45-34(25-47)40(53)54-7)42-39(52)32(23-26(3)4)43-35(48)28(6)41-38(51)33(24-29-15-11-10-12-16-29)44-36(49)30-20-18-27(5)19-21-30/h10-12,15-16,18-21,26,28,31-34,47H,8-9,13-14,17,22-25H2,1-7H3,(H,41,51)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t28-,31-,32-,33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 752.95 g/mol, XLogP of 2.02, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-6-(diethylamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134141602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).