methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate

C30H41ClN8O8 — CID 166684132

About methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate

methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate (PubChem CID 166684132) has the molecular formula C30H41ClN8O8 and a molecular weight of 677.16 g/mol. Its IUPAC name is methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
• PubChem CID: 166684132
• Molecular Formula: C30H41ClN8O8
• Molecular Weight: 677.16 g/mol
• Exact Mass: 676.27
• IUPAC Name: methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
• SMILES: COC(=O)CC[C@H](NC(=O)CCl)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(N)=O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C30H41ClN8O8/c1-47-24(41)12-11-21(36-23(40)15-31)29(45)39-14-5-4-10-22(39)27(43)38-25(18-16-35-19-8-3-2-7-17(18)19)28(44)37-20(26(32)42)9-6-13-34-30(33)46/h2-3,7-8,16,20-22,25,35H,4-6,9-15H2,1H3,(H2,32,42)(H,36,40)(H,37,44)(H,38,43)(H3,33,34,46)/t20-,21-,22-,25-/m0/s1
• InChIKey: VLUIPLPXIRCOAX-UEOMBKFZSA-N
• XLogP: -0.20
• TPSA: 247.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.16
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate (CID 166684132) is methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate.

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

The canonical SMILES for methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)CCl)C(=O)N1CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(N)=O)c1c[nH]c2ccccc12.

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

The InChIKey is VLUIPLPXIRCOAX-UEOMBKFZSA-N. The full InChI is InChI=1S/C30H41ClN8O8/c1-47-24(41)12-11-21(36-23(40)15-31)29(45)39-14-5-4-10-22(39)27(43)38-25(18-16-35-19-8-3-2-7-17(18)19)28(44)37-20(26(32)42)9-6-13-34-30(33)46/h2-3,7-8,16,20-22,25,35H,4-6,9-15H2,1H3,(H2,32,42)(H,36,40)(H,37,44)(H,38,43)(H3,33,34,46)/t20-,21-,22-,25-/m0/s1.

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

methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate has a molecular weight of 677.16 g/mol, XLogP of -0.20, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-[(2S)-2-[[(1S)-2-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-(1H-indol-3-yl)-2-oxoethyl]carbamoyl]piperidin-1-yl]-4-[(2-chloroacetyl)amino]-5-oxopentanoate is sourced from PubChem (CID 166684132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).