[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C67H106N14O13S — CID 163866004

About [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 163866004) has the molecular formula C67H106N14O13S and a molecular weight of 1347.74 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 163866004
• Molecular Formula: C67H106N14O13S
• Molecular Weight: 1347.74 g/mol
• Exact Mass: 1346.78
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC[C@H](C)C(CN(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)NC)C(C)C)cc1)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC
• InChI: InChI=1S/C67H106N14O13S/c1-14-42(6)47(52(92-12)37-53(82)81-34-21-26-51(81)56(93-13)43(7)57(83)75-50(61-71-33-35-95-61)36-44-22-16-15-17-23-44)38-80(11)62(87)55(41(4)5)78-63(88)67(8,9)79-66(91)94-39-45-27-29-46(30-28-45)73-58(84)48(25-20-32-72-64(69)89)74-60(86)54(40(2)3)77-59(85)49(24-18-19-31-68)76-65(90)70-10/h15-17,22-23,27-30,33,35,40-43,47-52,54-56H,14,18-21,24-26,31-32,34,36-39,68H2,1-13H3,(H,73,84)(H,74,86)(H,75,83)(H,77,85)(H,78,88)(H,79,91)(H3,69,72,89)(H2,70,76,90)/t42-,43+,47?,48-,49-,50-,51-,52+,54-,55-,56+/m0/s1
• InChIKey: PGQYFQCNUYWGIF-IUOCGATQSA-N
• XLogP: 5.00
• TPSA: 378.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 163866004) is [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC[C@H](C)C(CN(C)C(=O)[C@@H](NC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)NC)C(C)C)cc1)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is PGQYFQCNUYWGIF-IUOCGATQSA-N. The full InChI is InChI=1S/C67H106N14O13S/c1-14-42(6)47(52(92-12)37-53(82)81-34-21-26-51(81)56(93-13)43(7)57(83)75-50(61-71-33-35-95-61)36-44-22-16-15-17-23-44)38-80(11)62(87)55(41(4)5)78-63(88)67(8,9)79-66(91)94-39-45-27-29-46(30-28-45)73-58(84)48(25-20-32-72-64(69)89)74-60(86)54(40(2)3)77-59(85)49(24-18-19-31-68)76-65(90)70-10/h15-17,22-23,27-30,33,35,40-43,47-52,54-56H,14,18-21,24-26,31-32,34,36-39,68H2,1-13H3,(H,73,84)(H,74,86)(H,75,83)(H,77,85)(H,78,88)(H,79,91)(H3,69,72,89)(H2,70,76,90)/t42-,43+,47?,48-,49-,50-,51-,52+,54-,55-,56+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 1347.74 g/mol, XLogP of 5.00, 39 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(methylcarbamoylamino)hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R)-2-[(2S)-butan-2-yl]-3-methoxy-5-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163866004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).