4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C43H62N8O16 — CID 23521023

IUPAC4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCC(NC(=O)C1CC(CNC(=O)Oc2ccccc2)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C43H62N8O16/c1-7-11-27(36(59)41(64)44-20-33(57)58)47-39(62)30-18-25(19-45-43(66)67-26-12-9-8-10-13-26)21-51(30)42(65)35(23(4)5)50-40(63)34(22(2)3)49-38(61)29(15-17-32(55)56)48-37(60)28(46-24(6)52)14-16-31(53)54/h8-10,12-13,22-23,25,27-30,34-35H,7,11,14-21H2,1-6H3,(H,44,64)(H,45,66)(H,46,52)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,53,54)(H,55,56)(H,57,58)
InChIKeyVHCWVLXMSNCMBZ-UHFFFAOYSA-N
MW947.01 g/mol
LogP-0.95
Rot. Bonds27

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23521023) has the molecular formula C43H62N8O16 and a molecular weight of 947.01 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID23521023
Molecular FormulaC43H62N8O16
Molecular Weight947.01 g/mol
Exact Mass946.43
IUPAC Name4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCC(NC(=O)C1CC(CNC(=O)Oc2ccccc2)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C43H62N8O16/c1-7-11-27(36(59)41(64)44-20-33(57)58)47-39(62)30-18-25(19-45-43(66)67-26-12-9-8-10-13-26)21-51(30)42(65)35(23(4)5)50-40(63)34(22(2)3)49-38(61)29(15-17-32(55)56)48-37(60)28(46-24(6)52)14-16-31(53)54/h8-10,12-13,22-23,25,27-30,34-35H,7,11,14-21H2,1-6H3,(H,44,64)(H,45,66)(H,46,52)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,53,54)(H,55,56)(H,57,58)
InChIKeyVHCWVLXMSNCMBZ-UHFFFAOYSA-N
XLogP-0.95
TPSA362.21 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.01
LogP ≤ 5-0.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23521023) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)C1CC(CNC(=O)Oc2ccccc2)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is VHCWVLXMSNCMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62N8O16/c1-7-11-27(36(59)41(64)44-20-33(57)58)47-39(62)30-18-25(19-45-43(66)67-26-12-9-8-10-13-26)21-51(30)42(65)35(23(4)5)50-40(63)34(22(2)3)49-38(61)29(15-17-32(55)56)48-37(60)28(46-24(6)52)14-16-31(53)54/h8-10,12-13,22-23,25,27-30,34-35H,7,11,14-21H2,1-6H3,(H,44,64)(H,45,66)(H,46,52)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,53,54)(H,55,56)(H,57,58).
What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 947.01 g/mol, XLogP of -0.95, 27 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(phenoxycarbonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23521023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).