tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate

C59H90N8O14 — CID 165107255

About tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate

tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate (PubChem CID 165107255) has the molecular formula C59H90N8O14 and a molecular weight of 1135.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate
• PubChem CID: 165107255
• Molecular Formula: C59H90N8O14
• Molecular Weight: 1135.41 g/mol
• Exact Mass: 1134.66
• IUPAC Name: tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate
• SMILES: CC(=O)CN1CCN(CC(=O)NCc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(C)=O)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C59H90N8O14/c1-42(68)37-64-26-28-65(29-31-67(40-54(75)81-59(9,10)11)33-32-66(30-27-64)39-53(74)80-58(6,7)8)38-51(72)61-36-45-20-17-21-46(34-45)55(76)63-48(35-52(73)79-57(3,4)5)49(70)23-24-50(71)62-47(43(2)69)22-15-16-25-60-56(77)78-41-44-18-13-12-14-19-44/h12-14,17-21,34,47-48H,15-16,22-33,35-41H2,1-11H3,(H,60,77)(H,61,72)(H,62,71)(H,63,76)/t47-,48-/m0/s1
• InChIKey: SGVZDLFLTWXSMR-CRKOEVGVSA-N
• XLogP: 4.15
• TPSA: 268.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.41
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate?

The IUPAC name of tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate (CID 165107255) is tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate?

The canonical SMILES for tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate is CC(=O)CN1CCN(CC(=O)NCc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)CCC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(C)=O)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate?

The InChIKey is SGVZDLFLTWXSMR-CRKOEVGVSA-N. The full InChI is InChI=1S/C59H90N8O14/c1-42(68)37-64-26-28-65(29-31-67(40-54(75)81-59(9,10)11)33-32-66(30-27-64)39-53(74)80-58(6,7)8)38-51(72)61-36-45-20-17-21-46(34-45)55(76)63-48(35-52(73)79-57(3,4)5)49(70)23-24-50(71)62-47(43(2)69)22-15-16-25-60-56(77)78-41-44-18-13-12-14-19-44/h12-14,17-21,34,47-48H,15-16,22-33,35-41H2,1-11H3,(H,60,77)(H,61,72)(H,62,71)(H,63,76)/t47-,48-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate?

tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate has a molecular weight of 1135.41 g/mol, XLogP of 4.15, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate is sourced from PubChem (CID 165107255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).