N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide

C44H73N9O5 — CID 129151968

IUPACN,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN
InChIInChI=1S/C44H73N9O5/c1-2-3-4-5-12-25-40(54)53(30-17-28-49-43(57)38(32-34-19-8-6-9-20-34)51-41(55)36(47)23-13-15-26-45)31-18-29-50-44(58)39(33-35-21-10-7-11-22-35)52-42(56)37(48)24-14-16-27-46/h6-11,19-22,36-39H,2-5,12-18,23-33,45-48H2,1H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t36-,37-,38-,39-/m1/s1
InChIKeyHCMZEBVIBPWSAM-WRCAVZGJSA-N
MW808.13 g/mol
LogP2.56
Rot. Bonds32

About N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide

N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide (PubChem CID 129151968) has the molecular formula C44H73N9O5 and a molecular weight of 808.13 g/mol. Its IUPAC name is N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide.

Molecular Properties

Compound NameN,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
PubChem CID129151968
Molecular FormulaC44H73N9O5
Molecular Weight808.13 g/mol
Exact Mass807.57
IUPAC NameN,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN
InChIInChI=1S/C44H73N9O5/c1-2-3-4-5-12-25-40(54)53(30-17-28-49-43(57)38(32-34-19-8-6-9-20-34)51-41(55)36(47)23-13-15-26-45)31-18-29-50-44(58)39(33-35-21-10-7-11-22-35)52-42(56)37(48)24-14-16-27-46/h6-11,19-22,36-39H,2-5,12-18,23-33,45-48H2,1H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t36-,37-,38-,39-/m1/s1
InChIKeyHCMZEBVIBPWSAM-WRCAVZGJSA-N
XLogP2.56
TPSA240.79 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.13
LogP ≤ 52.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide with MolForge

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Related Compounds

N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
CID 101145413
N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
CID 160701785
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 7408579
(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide
CID 159888266
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175696016

Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide?
The IUPAC name of N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide (CID 129151968) is N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide.
What is the SMILES notation for N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide?
The canonical SMILES for N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide is CCCCCCCC(=O)N(CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCCCN.
What is the InChIKey of N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide?
The InChIKey is HCMZEBVIBPWSAM-WRCAVZGJSA-N. The full InChI is InChI=1S/C44H73N9O5/c1-2-3-4-5-12-25-40(54)53(30-17-28-49-43(57)38(32-34-19-8-6-9-20-34)51-41(55)36(47)23-13-15-26-45)31-18-29-50-44(58)39(33-35-21-10-7-11-22-35)52-42(56)37(48)24-14-16-27-46/h6-11,19-22,36-39H,2-5,12-18,23-33,45-48H2,1H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t36-,37-,38-,39-/m1/s1.
What are the key properties of N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide?
N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide has a molecular weight of 808.13 g/mol, XLogP of 2.56, 32 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide is sourced from PubChem (CID 129151968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).