(2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

C26H46N6O4 — CID 122177737

IUPAC(2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1)C2(C)C
InChIInChI=1S/C26H46N6O4/c1-25(2)17-11-12-26(25,3)15-20(17)30-21(33)19(14-16-8-5-4-6-9-16)32-24(36)31-18(22(34)35)10-7-13-29-23(27)28/h16-20H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H4,27,28,29)(H2,31,32,36)/t17?,18-,19+,20?,26?/m0/s1
InChIKeyFRONFJPZPPGYAX-WKCFZQPLSA-N
MW506.69 g/mol
LogP2.46
Rot. Bonds11

About (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 122177737) has the molecular formula C26H46N6O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID122177737
Molecular FormulaC26H46N6O4
Molecular Weight506.69 g/mol
Exact Mass506.36
IUPAC Name(2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1)C2(C)C
InChIInChI=1S/C26H46N6O4/c1-25(2)17-11-12-26(25,3)15-20(17)30-21(33)19(14-16-8-5-4-6-9-16)32-24(36)31-18(22(34)35)10-7-13-29-23(27)28/h16-20H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H4,27,28,29)(H2,31,32,36)/t17?,18-,19+,20?,26?/m0/s1
InChIKeyFRONFJPZPPGYAX-WKCFZQPLSA-N
XLogP2.46
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 122177737) is (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid is CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1)C2(C)C.
What is the InChIKey of (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is FRONFJPZPPGYAX-WKCFZQPLSA-N. The full InChI is InChI=1S/C26H46N6O4/c1-25(2)17-11-12-26(25,3)15-20(17)30-21(33)19(14-16-8-5-4-6-9-16)32-24(36)31-18(22(34)35)10-7-13-29-23(27)28/h16-20H,4-15H2,1-3H3,(H,30,33)(H,34,35)(H4,27,28,29)(H2,31,32,36)/t17?,18-,19+,20?,26?/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 506.69 g/mol, XLogP of 2.46, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 122177737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).