(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide

C50H69FN10O12 — CID 177148964

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide (PubChem CID 177148964) has the molecular formula C50H69FN10O12 and a molecular weight of 1021.16 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide
• PubChem CID: 177148964
• Molecular Formula: C50H69FN10O12
• Molecular Weight: 1021.16 g/mol
• Exact Mass: 1020.51
• IUPAC Name: (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCN1c2cc(F)ccc2C2CN(c3ccc4oc(N5CCOCC5)nc4c3)CCC21
• InChI: InChI=1S/C50H69FN10O12/c1-33(2)46(57-43(62)12-20-68-24-26-71-28-29-72-27-25-70-23-19-61-44(63)9-10-45(61)64)48(66)55-38(4-3-13-54-49(52)67)47(65)53-14-16-60-40-11-15-59(32-37(40)36-7-5-34(51)30-41(36)60)35-6-8-42-39(31-35)56-50(73-42)58-17-21-69-22-18-58/h5-10,30-31,33,37-38,40,46H,3-4,11-29,32H2,1-2H3,(H,53,65)(H,55,66)(H,57,62)(H3,52,54,67)/t37?,38-,40?,46-/m0/s1
• InChIKey: BLJWAIFKSLOOJJ-BMDUHXOCSA-N
• XLogP: 1.56
• TPSA: 261.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.16
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide (CID 177148964) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCN1c2cc(F)ccc2C2CN(c3ccc4oc(N5CCOCC5)nc4c3)CCC21.

What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide?

The InChIKey is BLJWAIFKSLOOJJ-BMDUHXOCSA-N. The full InChI is InChI=1S/C50H69FN10O12/c1-33(2)46(57-43(62)12-20-68-24-26-71-28-29-72-27-25-70-23-19-61-44(63)9-10-45(61)64)48(66)55-38(4-3-13-54-49(52)67)47(65)53-14-16-60-40-11-15-59(32-37(40)36-7-5-34(51)30-41(36)60)35-6-8-42-39(31-35)56-50(73-42)58-17-21-69-22-18-58/h5-10,30-31,33,37-38,40,46H,3-4,11-29,32H2,1-2H3,(H,53,65)(H,55,66)(H,57,62)(H3,52,54,67)/t37?,38-,40?,46-/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide?

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide has a molecular weight of 1021.16 g/mol, XLogP of 1.56, 29 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[2-[7-fluoro-2-(2-morpholin-4-yl-1,3-benzoxazol-5-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethyl]pentanamide is sourced from PubChem (CID 177148964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).