(2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal

C39H61N5O5 — CID 173369800

IUPAC(2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal
SMILESC[C@H](CC(=O)C(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C39H61N5O5/c1-27(29-16-7-3-8-17-29)24-34(46)39(30-18-9-4-10-19-30,38(43,26-45)35(47)32(42)25-28-14-5-2-6-15-28)36(48)33-21-13-23-44(33)37(49)31(41)20-11-12-22-40/h3,7-8,16-17,26-28,30-33H,2,4-6,9-15,18-25,40-43H2,1H3/t27-,31+,32-,33+,38+,39?/m1/s1
InChIKeyNZJWNXAKETXJAN-MNHUJJGHSA-N
MW679.95 g/mol
LogP4.10
Rot. Bonds18

About (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal

(2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal (PubChem CID 173369800) has the molecular formula C39H61N5O5 and a molecular weight of 679.95 g/mol. Its IUPAC name is (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal.

Molecular Properties

Compound Name(2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal
PubChem CID173369800
Molecular FormulaC39H61N5O5
Molecular Weight679.95 g/mol
Exact Mass679.47
IUPAC Name(2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal
SMILESC[C@H](CC(=O)C(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C39H61N5O5/c1-27(29-16-7-3-8-17-29)24-34(46)39(30-18-9-4-10-19-30,38(43,26-45)35(47)32(42)25-28-14-5-2-6-15-28)36(48)33-21-13-23-44(33)37(49)31(41)20-11-12-22-40/h3,7-8,16-17,26-28,30-33H,2,4-6,9-15,18-25,40-43H2,1H3/t27-,31+,32-,33+,38+,39?/m1/s1
InChIKeyNZJWNXAKETXJAN-MNHUJJGHSA-N
XLogP4.10
TPSA192.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.95
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 173357659
(2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide
CID 173350034
(2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide
CID 67876875
3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid
CID 67876895
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide
CID 18650073
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 18650053
1-[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18307843
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
1-(2,6-diaminohexanoyl)-N-(1-phenyl-2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 123233859

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal?
The IUPAC name of (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal (CID 173369800) is (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal.
What is the SMILES notation for (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal?
The canonical SMILES for (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal is C[C@H](CC(=O)C(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)(C1CCCCC1)[C@](N)(C=O)C(=O)[C@H](N)CC1CCCCC1)c1ccccc1.
What is the InChIKey of (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal?
The InChIKey is NZJWNXAKETXJAN-MNHUJJGHSA-N. The full InChI is InChI=1S/C39H61N5O5/c1-27(29-16-7-3-8-17-29)24-34(46)39(30-18-9-4-10-19-30,38(43,26-45)35(47)32(42)25-28-14-5-2-6-15-28)36(48)33-21-13-23-44(33)37(49)31(41)20-11-12-22-40/h3,7-8,16-17,26-28,30-33H,2,4-6,9-15,18-25,40-43H2,1H3/t27-,31+,32-,33+,38+,39?/m1/s1.
What are the key properties of (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal?
(2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal has a molecular weight of 679.95 g/mol, XLogP of 4.10, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-amino-2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-cyclohexyl-3-[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-4-oxo-6-phenylheptanal is sourced from PubChem (CID 173369800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).