ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate

C30H46N4O8 — CID 10919006

IUPACethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H46N4O8/c1-8-40-29(38)25-24(42-25)28(37)34(16-20(6)7)33-27(36)23(15-19(4)5)31-26(35)22(14-18(2)3)32-30(39)41-17-21-12-10-9-11-13-21/h9-13,18-20,22-25H,8,14-17H2,1-7H3,(H,31,35)(H,32,39)(H,33,36)/t22-,23-,24-,25-/m0/s1
InChIKeyMWDJYRVJDOSTFH-QORCZRPOSA-N
MW590.72 g/mol
LogP2.70
Rot. Bonds15

About ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate

ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate (PubChem CID 10919006) has the molecular formula C30H46N4O8 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate
PubChem CID10919006
Molecular FormulaC30H46N4O8
Molecular Weight590.72 g/mol
Exact Mass590.33
IUPAC Nameethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H46N4O8/c1-8-40-29(38)25-24(42-25)28(37)34(16-20(6)7)33-27(36)23(15-19(4)5)31-26(35)22(14-18(2)3)32-30(39)41-17-21-12-10-9-11-13-21/h9-13,18-20,22-25H,8,14-17H2,1-7H3,(H,31,35)(H,32,39)(H,33,36)/t22-,23-,24-,25-/m0/s1
InChIKeyMWDJYRVJDOSTFH-QORCZRPOSA-N
XLogP2.70
TPSA155.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate (CID 10919006) is ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate?
The InChIKey is MWDJYRVJDOSTFH-QORCZRPOSA-N. The full InChI is InChI=1S/C30H46N4O8/c1-8-40-29(38)25-24(42-25)28(37)34(16-20(6)7)33-27(36)23(15-19(4)5)31-26(35)22(14-18(2)3)32-30(39)41-17-21-12-10-9-11-13-21/h9-13,18-20,22-25H,8,14-17H2,1-7H3,(H,31,35)(H,32,39)(H,33,36)/t22-,23-,24-,25-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate?
ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 2.70, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 10919006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).