4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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

C50H66N8O16 — CID 23521021

IUPAC4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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(NC(=O)OCC2c3ccccc3-c3ccccc32)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/C50H66N8O16/c1-7-12-34(43(66)48(71)51-22-40(64)65)54-46(69)37-21-28(53-50(73)74-24-33-31-15-10-8-13-29(31)30-14-9-11-16-32(30)33)23-58(37)49(72)42(26(4)5)57-47(70)41(25(2)3)56-45(68)36(18-20-39(62)63)55-44(67)35(52-27(6)59)17-19-38(60)61/h8-11,13-16,25-26,28,33-37,41-42H,7,12,17-24H2,1-6H3,(H,51,71)(H,52,59)(H,53,73)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65)
InChIKeyDQHXIKZFAFLKOX-UHFFFAOYSA-N
MW1035.12 g/mol
LogP0.55
Rot. Bonds27

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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 23521021) has the molecular formula C50H66N8O16 and a molecular weight of 1035.12 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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 CID23521021
Molecular FormulaC50H66N8O16
Molecular Weight1035.12 g/mol
Exact Mass1034.46
IUPAC Name4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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(NC(=O)OCC2c3ccccc3-c3ccccc32)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/C50H66N8O16/c1-7-12-34(43(66)48(71)51-22-40(64)65)54-46(69)37-21-28(53-50(73)74-24-33-31-15-10-8-13-29(31)30-14-9-11-16-32(30)33)23-58(37)49(72)42(26(4)5)57-47(70)41(25(2)3)56-45(68)36(18-20-39(62)63)55-44(67)35(52-27(6)59)17-19-38(60)61/h8-11,13-16,25-26,28,33-37,41-42H,7,12,17-24H2,1-6H3,(H,51,71)(H,52,59)(H,53,73)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65)
InChIKeyDQHXIKZFAFLKOX-UHFFFAOYSA-N
XLogP0.55
TPSA362.21 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.12
LogP ≤ 50.55
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-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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 23521021) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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(NC(=O)OCC2c3ccccc3-c3ccccc32)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-(9H-fluoren-9-ylmethoxycarbonylamino)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 DQHXIKZFAFLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N8O16/c1-7-12-34(43(66)48(71)51-22-40(64)65)54-46(69)37-21-28(53-50(73)74-24-33-31-15-10-8-13-29(31)30-14-9-11-16-32(30)33)23-58(37)49(72)42(26(4)5)57-47(70)41(25(2)3)56-45(68)36(18-20-39(62)63)55-44(67)35(52-27(6)59)17-19-38(60)61/h8-11,13-16,25-26,28,33-37,41-42H,7,12,17-24H2,1-6H3,(H,51,71)(H,52,59)(H,53,73)(H,54,69)(H,55,67)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)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-(9H-fluoren-9-ylmethoxycarbonylamino)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 1035.12 g/mol, XLogP of 0.55, 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-(9H-fluoren-9-ylmethoxycarbonylamino)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 23521021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).