2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide

C36H48ClN11O8S — CID 175036390

About 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide

2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 175036390) has the molecular formula C36H48ClN11O8S and a molecular weight of 830.37 g/mol. Its IUPAC name is 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide
• PubChem CID: 175036390
• Molecular Formula: C36H48ClN11O8S
• Molecular Weight: 830.37 g/mol
• Exact Mass: 829.31
• IUPAC Name: 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide
• SMILES: N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)CC(NC(=O)NCCCCNC(=O)NCC(N)=O)C(N)=O)C2)cc1
• InChI: InChI=1S/C36H48ClN11O8S/c37-23-15-22(19-38)27-17-30(47-13-10-41-11-14-47)33(28(27)16-23)56-25-3-5-26(6-4-25)57(54,55)46-24-7-12-48(21-24)32(50)18-29(34(40)51)45-36(53)43-9-2-1-8-42-35(52)44-20-31(39)49/h3-6,15-16,24,29-30,33,41,46H,1-2,7-14,17-18,20-21H2,(H2,39,49)(H2,40,51)(H2,42,44,52)(H2,43,45,53)/t24-,29?,30+,33+/m1/s1
• InChIKey: AOUMMMUBTHACRB-CJEUCFOCSA-N
• XLogP: -0.85
• TPSA: 283.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.37
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide?

The IUPAC name of 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide (CID 175036390) is 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide.

What is the SMILES notation for 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide?

The canonical SMILES for 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide is N#Cc1cc(Cl)cc2c1C[C@H](N1CCNCC1)[C@H]2Oc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)CC(NC(=O)NCCCCNC(=O)NCC(N)=O)C(N)=O)C2)cc1.

What is the InChIKey of 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide?

The InChIKey is AOUMMMUBTHACRB-CJEUCFOCSA-N. The full InChI is InChI=1S/C36H48ClN11O8S/c37-23-15-22(19-38)27-17-30(47-13-10-41-11-14-47)33(28(27)16-23)56-25-3-5-26(6-4-25)57(54,55)46-24-7-12-48(21-24)32(50)18-29(34(40)51)45-36(53)43-9-2-1-8-42-35(52)44-20-31(39)49/h3-6,15-16,24,29-30,33,41,46H,1-2,7-14,17-18,20-21H2,(H2,39,49)(H2,40,51)(H2,42,44,52)(H2,43,45,53)/t24-,29?,30+,33+/m1/s1.

What are the key properties of 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide?

2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 830.37 g/mol, XLogP of -0.85, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-amino-2-oxoethyl)carbamoylamino]butylcarbamoylamino]-4-[(3R)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 175036390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).