N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide

C35H56N8O7 — CID 123808160

IUPACN-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide
SMILESCCc1cc(O)n(CCCCCC(=O)NC(C)C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CCN(C)C(C(N)=O)C(C)C)cc2)c1O
InChIInChI=1S/C35H56N8O7/c1-6-25-21-29(45)43(34(25)49)19-9-7-8-12-28(44)39-23(4)32(47)41-27(11-10-18-38-35(37)50)33(48)40-26-15-13-24(14-16-26)17-20-42(5)30(22(2)3)31(36)46/h13-16,21-23,27,30,45,49H,6-12,17-20H2,1-5H3,(H2,36,46)(H,39,44)(H,40,48)(H,41,47)(H3,37,38,50)
InChIKeyRXGNYOYZQSNNAV-UHFFFAOYSA-N
MW700.88 g/mol
LogP2.08
Rot. Bonds22

About N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide

N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide (PubChem CID 123808160) has the molecular formula C35H56N8O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide
PubChem CID123808160
Molecular FormulaC35H56N8O7
Molecular Weight700.88 g/mol
Exact Mass700.43
IUPAC NameN-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide
SMILESCCc1cc(O)n(CCCCCC(=O)NC(C)C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CCN(C)C(C(N)=O)C(C)C)cc2)c1O
InChIInChI=1S/C35H56N8O7/c1-6-25-21-29(45)43(34(25)49)19-9-7-8-12-28(44)39-23(4)32(47)41-27(11-10-18-38-35(37)50)33(48)40-26-15-13-24(14-16-26)17-20-42(5)30(22(2)3)31(36)46/h13-16,21-23,27,30,45,49H,6-12,17-20H2,1-5H3,(H2,36,46)(H,39,44)(H,40,48)(H,41,47)(H3,37,38,50)
InChIKeyRXGNYOYZQSNNAV-UHFFFAOYSA-N
XLogP2.08
TPSA234.14 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 52.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
The IUPAC name of N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide (CID 123808160) is N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
The canonical SMILES for N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide is CCc1cc(O)n(CCCCCC(=O)NC(C)C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(CCN(C)C(C(N)=O)C(C)C)cc2)c1O.
What is the InChIKey of N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
The InChIKey is RXGNYOYZQSNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N8O7/c1-6-25-21-29(45)43(34(25)49)19-9-7-8-12-28(44)39-23(4)32(47)41-27(11-10-18-38-35(37)50)33(48)40-26-15-13-24(14-16-26)17-20-42(5)30(22(2)3)31(36)46/h13-16,21-23,27,30,45,49H,6-12,17-20H2,1-5H3,(H2,36,46)(H,39,44)(H,40,48)(H,41,47)(H3,37,38,50).
What are the key properties of N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide has a molecular weight of 700.88 g/mol, XLogP of 2.08, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[4-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]ethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-ethyl-2,5-dihydroxypyrrol-1-yl)hexanamide is sourced from PubChem (CID 123808160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).