(2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid

C23H26Cl2N6O7 — CID 157036009

About (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid

(2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 157036009) has the molecular formula C23H26Cl2N6O7 and a molecular weight of 569.40 g/mol. Its IUPAC name is (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 157036009
• Molecular Formula: C23H26Cl2N6O7
• Molecular Weight: 569.40 g/mol
• Exact Mass: 568.12
• IUPAC Name: (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1cc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(N)=O)C(=O)O)c2Cl)ccn1
• InChI: InChI=1S/C23H26Cl2N6O7/c1-23(2,3)38-22(37)31-15-8-11(6-7-27-15)9-16(32)29-13-5-4-12(24)17(18(13)25)19(33)30-14(20(34)35)10-28-21(26)36/h4-8,14H,9-10H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H3,26,28,36)(H,27,31,37)/t14-/m0/s1
• InChIKey: GKCVBRSBKRGJOL-AWEZNQCLSA-N
• XLogP: 2.77
• TPSA: 201.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid (CID 157036009) is (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid is CC(C)(C)OC(=O)Nc1cc(CC(=O)Nc2ccc(Cl)c(C(=O)N[C@@H](CNC(N)=O)C(=O)O)c2Cl)ccn1.

What is the InChIKey of (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is GKCVBRSBKRGJOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26Cl2N6O7/c1-23(2,3)38-22(37)31-15-8-11(6-7-27-15)9-16(32)29-13-5-4-12(24)17(18(13)25)19(33)30-14(20(34)35)10-28-21(26)36/h4-8,14H,9-10H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)(H3,26,28,36)(H,27,31,37)/t14-/m0/s1.

What are the key properties of (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid?

(2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 569.40 g/mol, XLogP of 2.77, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(carbamoylamino)-2-[[2,6-dichloro-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 157036009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).