methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate

C31H43N7O7 — CID 146018354

About methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate

methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 146018354) has the molecular formula C31H43N7O7 and a molecular weight of 625.73 g/mol. Its IUPAC name is methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate
• PubChem CID: 146018354
• Molecular Formula: C31H43N7O7
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.32
• IUPAC Name: methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate
• SMILES: COC(=O)CC[C@H](N)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
• InChI: InChI=1S/C31H43N7O7/c1-45-26(39)14-13-22(32)30(43)38-16-5-4-10-25(38)29(42)37-24(18-19-11-12-20-7-2-3-8-21(20)17-19)28(41)36-23(27(33)40)9-6-15-35-31(34)44/h2-3,7-8,11-12,17,22-25H,4-6,9-10,13-16,18,32H2,1H3,(H2,33,40)(H,36,41)(H,37,42)(H3,34,35,44)/t22-,23-,24-,25-/m0/s1
• InChIKey: BMUQCZMMKXSZOT-QORCZRPOSA-N
• XLogP: -0.05
• TPSA: 229.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate?

The IUPAC name of methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate (CID 146018354) is methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate?

The canonical SMILES for methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate is COC(=O)CC[C@H](N)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O.

What is the InChIKey of methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate?

The InChIKey is BMUQCZMMKXSZOT-QORCZRPOSA-N. The full InChI is InChI=1S/C31H43N7O7/c1-45-26(39)14-13-22(32)30(43)38-16-5-4-10-25(38)29(42)37-24(18-19-11-12-20-7-2-3-8-21(20)17-19)28(41)36-23(27(33)40)9-6-15-35-31(34)44/h2-3,7-8,11-12,17,22-25H,4-6,9-10,13-16,18,32H2,1H3,(H2,33,40)(H,36,41)(H,37,42)(H3,34,35,44)/t22-,23-,24-,25-/m0/s1.

What are the key properties of methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate?

methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 625.73 g/mol, XLogP of -0.05, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 146018354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).