tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate

C33H39N5O7 — CID 177208081

About tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate (PubChem CID 177208081) has the molecular formula C33H39N5O7 and a molecular weight of 617.70 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 177208081
• Molecular Formula: C33H39N5O7
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.28
• IUPAC Name: tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)c3c1c2CC3
• InChI: InChI=1S/C33H39N5O7/c1-5-33(43)21-14-25-27-19(15-38(25)29(40)20(21)16-44-30(33)41)17-9-10-18-23(11-12-24(36-27)26(17)18)37-28(39)22(34)8-6-7-13-35-31(42)45-32(2,3)4/h11-12,14,22,43H,5-10,13,15-16,34H2,1-4H3,(H,35,42)(H,37,39)/t22-,33-/m0/s1
• InChIKey: PZQBEUOCCAEJJO-KATKFWMUSA-N
• XLogP: 3.14
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate (CID 177208081) is tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)c3c1c2CC3.

What is the InChIKey of tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is PZQBEUOCCAEJJO-KATKFWMUSA-N. The full InChI is InChI=1S/C33H39N5O7/c1-5-33(43)21-14-25-27-19(15-38(25)29(40)20(21)16-44-30(33)41)17-9-10-18-23(11-12-24(36-27)26(17)18)37-28(39)22(34)8-6-7-13-35-31(42)45-32(2,3)4/h11-12,14,22,43H,5-10,13,15-16,34H2,1-4H3,(H,35,42)(H,37,39)/t22-,33-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 617.70 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-amino-6-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16(23),17,19-heptaen-19-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 177208081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).