(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide

C62H112N16O16 — CID 91281106

IUPAC(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCCC[C@H](C)C(N)=O)CC(=O)NCCCC[C@H](C)C(N)=O.CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCCC[C@H](C)C(N)=O)CC(=O)NCCCC[C@H](C)C(N)=O
InChIInChI=1S/2C31H56N8O8/c2*1-21(29(32)45)11-5-8-16-35-26(42)19-39(20-27(43)36-17-9-6-12-22(2)30(33)46)28(44)14-18-37-31(47)25(38-24(4)41)13-7-10-15-34-23(3)40/h2*21-22,25H,5-20H2,1-4H3,(H2,32,45)(H2,33,46)(H,34,40)(H,35,42)(H,36,43)(H,37,47)(H,38,41)/t2*21-,22-,25-/m00/s1
InChIKeyKNZKVYISHSREKS-FMCFSCCZSA-N
MW1337.67 g/mol
LogP-2.10
Rot. Bonds52

About (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide

(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide (PubChem CID 91281106) has the molecular formula C62H112N16O16 and a molecular weight of 1337.67 g/mol. Its IUPAC name is (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide.

Molecular Properties

Compound Name(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide
PubChem CID91281106
Molecular FormulaC62H112N16O16
Molecular Weight1337.67 g/mol
Exact Mass1336.84
IUPAC Name(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide
SMILESCC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCCC[C@H](C)C(N)=O)CC(=O)NCCCC[C@H](C)C(N)=O.CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCCC[C@H](C)C(N)=O)CC(=O)NCCCC[C@H](C)C(N)=O
InChIInChI=1S/2C31H56N8O8/c2*1-21(29(32)45)11-5-8-16-35-26(42)19-39(20-27(43)36-17-9-6-12-22(2)30(33)46)28(44)14-18-37-31(47)25(38-24(4)41)13-7-10-15-34-23(3)40/h2*21-22,25H,5-20H2,1-4H3,(H2,32,45)(H2,33,46)(H,34,40)(H,35,42)(H,36,43)(H,37,47)(H,38,41)/t2*21-,22-,25-/m00/s1
InChIKeyKNZKVYISHSREKS-FMCFSCCZSA-N
XLogP-2.10
TPSA503.98 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.67
LogP ≤ 5-2.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide with MolForge

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Related Compounds

6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide
CID 90775563
methyl N-[(2S)-1-[[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 158005504
6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide
CID 158594043
(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane
CID 158210028
methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89460183
methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58455940
methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
CID 159349215
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
CID 89108510
CID 89108510
2-acetamido-6-(carbamoylamino)-N-methylhexanamide
CID 177168522

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide?
The IUPAC name of (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide (CID 91281106) is (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide.
What is the SMILES notation for (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide?
The canonical SMILES for (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide is CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCCC[C@H](C)C(N)=O)CC(=O)NCCCC[C@H](C)C(N)=O.CC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCC(=O)N(CC(=O)NCCCC[C@H](C)C(N)=O)CC(=O)NCCCC[C@H](C)C(N)=O.
What is the InChIKey of (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide?
The InChIKey is KNZKVYISHSREKS-FMCFSCCZSA-N. The full InChI is InChI=1S/2C31H56N8O8/c2*1-21(29(32)45)11-5-8-16-35-26(42)19-39(20-27(43)36-17-9-6-12-22(2)30(33)46)28(44)14-18-37-31(47)25(38-24(4)41)13-7-10-15-34-23(3)40/h2*21-22,25H,5-20H2,1-4H3,(H2,32,45)(H2,33,46)(H,34,40)(H,35,42)(H,36,43)(H,37,47)(H,38,41)/t2*21-,22-,25-/m00/s1.
What are the key properties of (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide?
(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide has a molecular weight of 1337.67 g/mol, XLogP of -2.10, 52 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide is sourced from PubChem (CID 91281106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).