ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

C62H117N7O13 — CID 157200359

IUPACditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)CN1CCN(CC(=O)CCCOCCOCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1
InChIInChI=1S/C62H117N7O13/c1-56(2,3)45-67-34-32-65(30-31-66(42-52(73)80-60(13,14)15)33-35-68(37-36-67)46-57(4,5)6)41-47(70)25-24-38-77-39-40-78-44-50(71)69(43-53(74)81-61(16,17)18)29-23-22-26-49(58(7,8)9)64-55(76)63-48(54(75)82-62(19,20)21)27-28-51(72)79-59(10,11)12/h48-49H,22-46H2,1-21H3,(H2,63,64,76)/t48-,49-/m0/s1
InChIKeyUBLUULMPDQGYHE-GTMCEHENSA-N
MW1168.65 g/mol
LogP7.91
Rot. Bonds28

About ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 157200359) has the molecular formula C62H117N7O13 and a molecular weight of 1168.65 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
PubChem CID157200359
Molecular FormulaC62H117N7O13
Molecular Weight1168.65 g/mol
Exact Mass1167.87
IUPAC Nameditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)CN1CCN(CC(=O)CCCOCCOCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1
InChIInChI=1S/C62H117N7O13/c1-56(2,3)45-67-34-32-65(30-31-66(42-52(73)80-60(13,14)15)33-35-68(37-36-67)46-57(4,5)6)41-47(70)25-24-38-77-39-40-78-44-50(71)69(43-53(74)81-61(16,17)18)29-23-22-26-49(58(7,8)9)64-55(76)63-48(54(75)82-62(19,20)21)27-28-51(72)79-59(10,11)12/h48-49H,22-46H2,1-21H3,(H2,63,64,76)/t48-,49-/m0/s1
InChIKeyUBLUULMPDQGYHE-GTMCEHENSA-N
XLogP7.91
TPSA215.13 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.65
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (CID 157200359) is ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is CC(C)(C)CN1CCN(CC(=O)CCCOCCOCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The InChIKey is UBLUULMPDQGYHE-GTMCEHENSA-N. The full InChI is InChI=1S/C62H117N7O13/c1-56(2,3)45-67-34-32-65(30-31-66(42-52(73)80-60(13,14)15)33-35-68(37-36-67)46-57(4,5)6)41-47(70)25-24-38-77-39-40-78-44-50(71)69(43-53(74)81-61(16,17)18)29-23-22-26-49(58(7,8)9)64-55(76)63-48(54(75)82-62(19,20)21)27-28-51(72)79-59(10,11)12/h48-49H,22-46H2,1-21H3,(H2,63,64,76)/t48-,49-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 1168.65 g/mol, XLogP of 7.91, 28 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(3S)-7-[[2-[2-[5-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentoxy]ethoxy]acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 157200359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).