tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H43N5O8 — CID 15021805

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 15021805) has the molecular formula C31H43N5O8 and a molecular weight of 613.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 15021805
• Molecular Formula: C31H43N5O8
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)ccc12
• InChI: InChI=1S/C31H43N5O8/c1-16(2)25(28(40)34-20-11-12-21-17(3)14-24(37)43-23(21)15-20)35-27(39)22-10-9-13-36(22)29(41)19(5)32-26(38)18(4)33-30(42)44-31(6,7)8/h11-12,14-16,18-19,22,25H,9-10,13H2,1-8H3,(H,32,38)(H,33,42)(H,34,40)(H,35,39)/t18-,19-,22-,25-/m0/s1
• InChIKey: QHEGJVBYRHPGKX-LSYVANFTSA-N
• XLogP: 2.59
• TPSA: 176.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 15021805) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)ccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is QHEGJVBYRHPGKX-LSYVANFTSA-N. The full InChI is InChI=1S/C31H43N5O8/c1-16(2)25(28(40)34-20-11-12-21-17(3)14-24(37)43-23(21)15-20)35-27(39)22-10-9-13-36(22)29(41)19(5)32-26(38)18(4)33-30(42)44-31(6,7)8/h11-12,14-16,18-19,22,25H,9-10,13H2,1-8H3,(H,32,38)(H,33,42)(H,34,40)(H,35,39)/t18-,19-,22-,25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 613.71 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15021805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).