tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate

C89H102N22O10 — CID 139249462

About tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 139249462) has the molecular formula C89H102N22O10 and a molecular weight of 1639.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 139249462
• Molecular Formula: C89H102N22O10
• Molecular Weight: 1639.94 g/mol
• Exact Mass: 1638.81
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NC1CCC(NC(=O)CN=[N+]=[N-])CC1
• InChI: InChI=1S/C89H102N22O10/c1-89(2,3)121-88(120)106-79(45-63-42-66(52-110(58-74-24-8-16-36-95-74)59-75-25-9-17-37-96-75)85(117)67(43-63)53-111(60-76-26-10-18-38-97-76)61-77-27-11-19-39-98-77)87(119)100-46-80(112)99-47-82(114)105-78(86(118)101-48-81(113)103-68-28-30-69(31-29-68)104-83(115)49-102-107-90)44-62-40-64(50-108(54-70-20-4-12-32-91-70)55-71-21-5-13-33-92-71)84(116)65(41-62)51-109(56-72-22-6-14-34-93-72)57-73-23-7-15-35-94-73/h4-27,32-43,68-69,78-79,116-117H,28-31,44-61H2,1-3H3,(H,99,112)(H,100,119)(H,101,118)(H,103,113)(H,104,115)(H,105,114)(H,106,120)/t68?,69?,78-,79-/m0/s1
• InChIKey: ZHUCQBVSAQYKJL-IUHSTYJBSA-N
• XLogP: 8.43
• TPSA: 418.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.94
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate (CID 139249462) is tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)C(=O)NCC(=O)NC1CCC(NC(=O)CN=[N+]=[N-])CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZHUCQBVSAQYKJL-IUHSTYJBSA-N. The full InChI is InChI=1S/C89H102N22O10/c1-89(2,3)121-88(120)106-79(45-63-42-66(52-110(58-74-24-8-16-36-95-74)59-75-25-9-17-37-96-75)85(117)67(43-63)53-111(60-76-26-10-18-38-97-76)61-77-27-11-19-39-98-77)87(119)100-46-80(112)99-47-82(114)105-78(86(118)101-48-81(113)103-68-28-30-69(31-29-68)104-83(115)49-102-107-90)44-62-40-64(50-108(54-70-20-4-12-32-91-70)55-71-21-5-13-33-92-71)84(116)65(41-62)51-109(56-72-22-6-14-34-93-72)57-73-23-7-15-35-94-73/h4-27,32-43,68-69,78-79,116-117H,28-31,44-61H2,1-3H3,(H,99,112)(H,100,119)(H,101,118)(H,103,113)(H,104,115)(H,105,114)(H,106,120)/t68?,69?,78-,79-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1639.94 g/mol, XLogP of 8.43, 42 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139249462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).