methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H47N5O8 — CID 143614440

About methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143614440) has the molecular formula C37H47N5O8 and a molecular weight of 689.81 g/mol. Its IUPAC name is methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143614440
• Molecular Formula: C37H47N5O8
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.34
• IUPAC Name: methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N[C@@H](Cc1ccc(-c2cccnc2)cc1)C(O)CN(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(C)(C)C
• InChI: InChI=1S/C37H47N5O8/c1-37(2,3)32(40-35(45)47-4)33(44)39-29(19-24-12-14-26(15-13-24)27-11-8-17-38-20-27)30(43)22-42(21-25-9-6-5-7-10-25)41-36(46)50-31-23-49-34-28(31)16-18-48-34/h5-15,17,20,28-32,34,43H,16,18-19,21-23H2,1-4H3,(H,39,44)(H,40,45)(H,41,46)/t28?,29-,30?,31?,32?,34?/m0/s1
• InChIKey: LIHWFPXZVWUSJU-WFTOQPSHSA-N
• XLogP: 3.81
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143614440) is methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N[C@@H](Cc1ccc(-c2cccnc2)cc1)C(O)CN(Cc1ccccc1)NC(=O)OC1COC2OCCC12)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LIHWFPXZVWUSJU-WFTOQPSHSA-N. The full InChI is InChI=1S/C37H47N5O8/c1-37(2,3)32(40-35(45)47-4)33(44)39-29(19-24-12-14-26(15-13-24)27-11-8-17-38-20-27)30(43)22-42(21-25-9-6-5-7-10-25)41-36(46)50-31-23-49-34-28(31)16-18-48-34/h5-15,17,20,28-32,34,43H,16,18-19,21-23H2,1-4H3,(H,39,44)(H,40,45)(H,41,46)/t28?,29-,30?,31?,32?,34?/m0/s1.

What are the key properties of methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 689.81 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(2S)-4-[(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-benzylamino]-3-hydroxy-1-(4-pyridin-3-ylphenyl)butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143614440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).