(2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid

About (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25160854) has the molecular formula C28H43N5O6 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
PubChem CID	25160854
Molecular Formula	C28H43N5O6
Molecular Weight	545.68 g/mol
Exact Mass	545.32
IUPAC Name	(2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid
SMILES	NCCCC[C@H](NC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC1C[C@@H]2CC[C@H]1C2)C(=O)O
InChI	InChI=1S/C28H43N5O6/c29-14-6-4-11-23(26(35)36)33-27(37)32-22(25(34)31-24-17-20-12-13-21(24)16-20)10-5-7-15-30-28(38)39-18-19-8-2-1-3-9-19/h1-3,8-9,20-24H,4-7,10-18,29H2,(H,30,38)(H,31,34)(H,35,36)(H2,32,33,37)/t20-,21+,22-,23+,24?/m1/s1
InChIKey	LCCMZNPEYXGRQI-NIVHGDGRSA-N
XLogP	2.64
TPSA	171.88 Å²
H-Bond Donors	6
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid (CID 25160854) is (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is NCCCC[C@H](NC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NC1C[C@@H]2CC[C@H]1C2)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is LCCMZNPEYXGRQI-NIVHGDGRSA-N. The full InChI is InChI=1S/C28H43N5O6/c29-14-6-4-11-23(26(35)36)33-27(37)32-22(25(34)31-24-17-20-12-13-21(24)16-20)10-5-7-15-30-28(38)39-18-19-8-2-1-3-9-19/h1-3,8-9,20-24H,4-7,10-18,29H2,(H,30,38)(H,31,34)(H,35,36)(H2,32,33,37)/t20-,21+,22-,23+,24?/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid?

(2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 545.68 g/mol, XLogP of 2.64, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-1-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25160854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).