(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C45H72N16O15 — CID 102364779

IUPAC(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)NCc1cn(CCN(CCn2cc(CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)CCn2cc(CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)nn1)C(=O)O
InChIInChI=1S/C45H72N16O15/c1-43(2,3)74-40(71)49-31(37(65)66)10-13-34(62)46-22-28-25-59(55-52-28)19-16-58(17-20-60-26-29(53-56-60)23-47-35(63)14-11-32(38(67)68)50-41(72)75-44(4,5)6)18-21-61-27-30(54-57-61)24-48-36(64)15-12-33(39(69)70)51-42(73)76-45(7,8)9/h25-27,31-33H,10-24H2,1-9H3,(H,46,62)(H,47,63)(H,48,64)(H,49,71)(H,50,72)(H,51,73)(H,65,66)(H,67,68)(H,69,70)/t31-,32-,33-/m0/s1
InChIKeyIMJRLXWDPGHONI-ZDCRTTOTSA-N
MW1077.17 g/mol
LogP0.29
Rot. Bonds30

About (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 102364779) has the molecular formula C45H72N16O15 and a molecular weight of 1077.17 g/mol. Its IUPAC name is (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID102364779
Molecular FormulaC45H72N16O15
Molecular Weight1077.17 g/mol
Exact Mass1076.54
IUPAC Name(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)NCc1cn(CCN(CCn2cc(CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)CCn2cc(CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)nn1)C(=O)O
InChIInChI=1S/C45H72N16O15/c1-43(2,3)74-40(71)49-31(37(65)66)10-13-34(62)46-22-28-25-59(55-52-28)19-16-58(17-20-60-26-29(53-56-60)23-47-35(63)14-11-32(38(67)68)50-41(72)75-44(4,5)6)18-21-61-27-30(54-57-61)24-48-36(64)15-12-33(39(69)70)51-42(73)76-45(7,8)9/h25-27,31-33H,10-24H2,1-9H3,(H,46,62)(H,47,63)(H,48,64)(H,49,71)(H,50,72)(H,51,73)(H,65,66)(H,67,68)(H,69,70)/t31-,32-,33-/m0/s1
InChIKeyIMJRLXWDPGHONI-ZDCRTTOTSA-N
XLogP0.29
TPSA409.56 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.17
LogP ≤ 50.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]butanoic acid
CID 101030684
tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140556342
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
tert-butyl N-[(2S)-1-[4-[[[2-hydroxy-1-(1H-imidazol-2-yl)ethyl]carbamoylamino]methyl]triazol-1-yl]propan-2-yl]carbamate
CID 166358545
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylimidazol-4-yl)propanoic acid
CID 177474568
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-propan-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 174645476

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 102364779) is (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)NCc1cn(CCN(CCn2cc(CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)CCn2cc(CNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)nn1)C(=O)O.
What is the InChIKey of (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is IMJRLXWDPGHONI-ZDCRTTOTSA-N. The full InChI is InChI=1S/C45H72N16O15/c1-43(2,3)74-40(71)49-31(37(65)66)10-13-34(62)46-22-28-25-59(55-52-28)19-16-58(17-20-60-26-29(53-56-60)23-47-35(63)14-11-32(38(67)68)50-41(72)75-44(4,5)6)18-21-61-27-30(54-57-61)24-48-36(64)15-12-33(39(69)70)51-42(73)76-45(7,8)9/h25-27,31-33H,10-24H2,1-9H3,(H,46,62)(H,47,63)(H,48,64)(H,49,71)(H,50,72)(H,51,73)(H,65,66)(H,67,68)(H,69,70)/t31-,32-,33-/m0/s1.
What are the key properties of (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 1077.17 g/mol, XLogP of 0.29, 30 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[1-[2-[bis[2-[4-[[[(4S)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]triazol-1-yl]ethyl]amino]ethyl]triazol-4-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 102364779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).