(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide

C43H57N5O3 — CID 134138967

IUPAC(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H57N5O3/c44-19-11-10-18-39(45)42(51)46-38(23-32-12-4-1-5-13-32)30-48(40(49)27-43-24-35-20-36(25-43)22-37(21-35)26-43)31-41(50)47(28-33-14-6-2-7-15-33)29-34-16-8-3-9-17-34/h1-9,12-17,35-39H,10-11,18-31,44-45H2,(H,46,51)/t35?,36?,37?,38-,39-,43?/m0/s1
InChIKeyBECKHXCJXXDMRN-WEASNXJDSA-N
MW691.96 g/mol
LogP5.83
Rot. Bonds18

About (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide

(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide (PubChem CID 134138967) has the molecular formula C43H57N5O3 and a molecular weight of 691.96 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
PubChem CID134138967
Molecular FormulaC43H57N5O3
Molecular Weight691.96 g/mol
Exact Mass691.45
IUPAC Name(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
SMILESNCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H57N5O3/c44-19-11-10-18-39(45)42(51)46-38(23-32-12-4-1-5-13-32)30-48(40(49)27-43-24-35-20-36(25-43)22-37(21-35)26-43)31-41(50)47(28-33-14-6-2-7-15-33)29-34-16-8-3-9-17-34/h1-9,12-17,35-39H,10-11,18-31,44-45H2,(H,46,51)/t35?,36?,37?,38-,39-,43?/m0/s1
InChIKeyBECKHXCJXXDMRN-WEASNXJDSA-N
XLogP5.83
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.96
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(1-adamantylmethylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide
CID 134143244
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
2-(1-adamantyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 46997008
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide (CID 134138967) is (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide is NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
The InChIKey is BECKHXCJXXDMRN-WEASNXJDSA-N. The full InChI is InChI=1S/C43H57N5O3/c44-19-11-10-18-39(45)42(51)46-38(23-32-12-4-1-5-13-32)30-48(40(49)27-43-24-35-20-36(25-43)22-37(21-35)26-43)31-41(50)47(28-33-14-6-2-7-15-33)29-34-16-8-3-9-17-34/h1-9,12-17,35-39H,10-11,18-31,44-45H2,(H,46,51)/t35?,36?,37?,38-,39-,43?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide?
(2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide has a molecular weight of 691.96 g/mol, XLogP of 5.83, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[2-(1-adamantyl)acetyl]-[2-(dibenzylamino)-2-oxoethyl]amino]-3-phenylpropan-2-yl]-2,6-diaminohexanamide is sourced from PubChem (CID 134138967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).