(2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide

C75H114N14O17S — CID 139295021

About (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide (PubChem CID 139295021) has the molecular formula C75H114N14O17S and a molecular weight of 1515.88 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide
• PubChem CID: 139295021
• Molecular Formula: C75H114N14O17S
• Molecular Weight: 1515.88 g/mol
• Exact Mass: 1514.82
• IUPAC Name: (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCC(=O)Nc2ccc3ncnc(S(C)(=O)=O)c3c2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C75H114N14O17S/c1-16-48(8)66(88(12)74(98)64(46(4)5)86-72(97)65(47(6)7)87(10)11)59(102-13)40-62(92)89-33-21-25-58(89)67(103-14)49(9)68(93)84-57(38-50-22-18-17-19-23-50)69(94)78-41-51-26-28-52(29-27-51)82-70(95)56(24-20-32-77-75(76)99)83-71(96)63(45(2)3)85-61(91)43-106-37-35-104-34-36-105-42-60(90)81-53-30-31-55-54(39-53)73(80-44-79-55)107(15,100)101/h17-19,22-23,26-31,39,44-49,56-59,63-67H,16,20-21,24-25,32-38,40-43H2,1-15H3,(H,78,94)(H,81,90)(H,82,95)(H,83,96)(H,84,93)(H,85,91)(H,86,97)(H3,76,77,99)/t48-,49+,56-,57-,58-,59+,63-,64-,65-,66-,67+/m0/s1
• InChIKey: XRFZDVPQJODNHK-FWKNGSMVSA-N
• XLogP: 3.73
• TPSA: 408.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.88
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide (CID 139295021) is (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCC(=O)Nc2ccc3ncnc(S(C)(=O)=O)c3c2)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide?

The InChIKey is XRFZDVPQJODNHK-FWKNGSMVSA-N. The full InChI is InChI=1S/C75H114N14O17S/c1-16-48(8)66(88(12)74(98)64(46(4)5)86-72(97)65(47(6)7)87(10)11)59(102-13)40-62(92)89-33-21-25-58(89)67(103-14)49(9)68(93)84-57(38-50-22-18-17-19-23-50)69(94)78-41-51-26-28-52(29-27-51)82-70(95)56(24-20-32-77-75(76)99)83-71(96)63(45(2)3)85-61(91)43-106-37-35-104-34-36-105-42-60(90)81-53-30-31-55-54(39-53)73(80-44-79-55)107(15,100)101/h17-19,22-23,26-31,39,44-49,56-59,63-67H,16,20-21,24-25,32-38,40-43H2,1-15H3,(H,78,94)(H,81,90)(H,82,95)(H,83,96)(H,84,93)(H,85,91)(H,86,97)(H3,76,77,99)/t48-,49+,56-,57-,58-,59+,63-,64-,65-,66-,67+/m0/s1.

What are the key properties of (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide?

(2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide has a molecular weight of 1515.88 g/mol, XLogP of 3.73, 45 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(carbamoylamino)-N-[4-[[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]methyl]phenyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[(4-methylsulfonylquinazolin-6-yl)amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 139295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).