N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide

C33H53N7O6 — CID 123430627

IUPACN-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide
SMILESCCC(CC)c1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CN)cc2)C(C)C)c1O
InChIInChI=1S/C33H53N7O6/c1-5-23(6-2)25-19-28(42)40(32(25)45)18-9-7-8-12-27(41)39-29(21(3)4)31(44)38-26(11-10-17-36-33(35)46)30(43)37-24-15-13-22(20-34)14-16-24/h13-16,19,21,23,26,29,42,45H,5-12,17-18,20,34H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)(H3,35,36,46)
InChIKeyLXPMSFAKPPBCNM-UHFFFAOYSA-N
MW643.83 g/mol
LogP3.53
Rot. Bonds20

About N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide

N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide (PubChem CID 123430627) has the molecular formula C33H53N7O6 and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide
PubChem CID123430627
Molecular FormulaC33H53N7O6
Molecular Weight643.83 g/mol
Exact Mass643.41
IUPAC NameN-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide
SMILESCCC(CC)c1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CN)cc2)C(C)C)c1O
InChIInChI=1S/C33H53N7O6/c1-5-23(6-2)25-19-28(42)40(32(25)45)18-9-7-8-12-27(41)39-29(21(3)4)31(44)38-26(11-10-17-36-33(35)46)30(43)37-24-15-13-22(20-34)14-16-24/h13-16,19,21,23,26,29,42,45H,5-12,17-18,20,34H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)(H3,35,36,46)
InChIKeyLXPMSFAKPPBCNM-UHFFFAOYSA-N
XLogP3.53
TPSA213.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 53.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide?
The IUPAC name of N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide (CID 123430627) is N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide?
The canonical SMILES for N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide is CCC(CC)c1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CN)cc2)C(C)C)c1O.
What is the InChIKey of N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide?
The InChIKey is LXPMSFAKPPBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N7O6/c1-5-23(6-2)25-19-28(42)40(32(25)45)18-9-7-8-12-27(41)39-29(21(3)4)31(44)38-26(11-10-17-36-33(35)46)30(43)37-24-15-13-22(20-34)14-16-24/h13-16,19,21,23,26,29,42,45H,5-12,17-18,20,34H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)(H3,35,36,46).
What are the key properties of N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide?
N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide has a molecular weight of 643.83 g/mol, XLogP of 3.53, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[4-(aminomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dihydroxy-3-pentan-3-ylpyrrol-1-yl)hexanamide is sourced from PubChem (CID 123430627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).