2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide

C65H110N12O11 — CID 138535043

About 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide

2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide (PubChem CID 138535043) has the molecular formula C65H110N12O11 and a molecular weight of 1235.67 g/mol. Its IUPAC name is 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide
• PubChem CID: 138535043
• Molecular Formula: C65H110N12O11
• Molecular Weight: 1235.67 g/mol
• Exact Mass: 1234.84
• IUPAC Name: 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide
• SMILES: CC[C@H](C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@H](NC(O)CCCCCN)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C65H110N12O11/c1-15-43(8)57(76(12)64(85)55(41(4)5)74-63(84)56(42(6)7)75(10)11)51(87-13)39-53(79)77-37-23-27-50(77)58(88-14)44(9)59(80)72-49(38-46-24-18-16-19-25-46)60(81)68-36-33-45-29-31-47(32-30-45)70-61(82)48(26-22-35-69-65(67)86)71-62(83)54(40(2)3)73-52(78)28-20-17-21-34-66/h16,18-19,24-25,29-32,40-44,48-52,54-58,73,78H,15,17,20-23,26-28,33-39,66H2,1-14H3,(H,68,81)(H,70,82)(H,71,83)(H,72,80)(H,74,84)(H3,67,69,86)/t43-,44?,48?,49-,50-,51?,52?,54+,55-,56?,57?,58?/m0/s1
• InChIKey: ZFYCPWIFIOEPDN-ILYJHTBMSA-N
• XLogP: 4.04
• TPSA: 321.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.67
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide?

The IUPAC name of 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide (CID 138535043) is 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide.

What is the SMILES notation for 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide?

The canonical SMILES for 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide is CC[C@H](C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@H](NC(O)CCCCCN)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide?

The InChIKey is ZFYCPWIFIOEPDN-ILYJHTBMSA-N. The full InChI is InChI=1S/C65H110N12O11/c1-15-43(8)57(76(12)64(85)55(41(4)5)74-63(84)56(42(6)7)75(10)11)51(87-13)39-53(79)77-37-23-27-50(77)58(88-14)44(9)59(80)72-49(38-46-24-18-16-19-25-46)60(81)68-36-33-45-29-31-47(32-30-45)70-61(82)48(26-22-35-69-65(67)86)71-62(83)54(40(2)3)73-52(78)28-20-17-21-34-66/h16,18-19,24-25,29-32,40-44,48-52,54-58,73,78H,15,17,20-23,26-28,33-39,66H2,1-14H3,(H,68,81)(H,70,82)(H,71,83)(H,72,80)(H,74,84)(H3,67,69,86)/t43-,44?,48?,49-,50-,51?,52?,54+,55-,56?,57?,58?/m0/s1.

What are the key properties of 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide?

2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide has a molecular weight of 1235.67 g/mol, XLogP of 4.04, 40 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(6-amino-1-hydroxyhexyl)amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[2-[[(2S)-2-[[3-[(2S)-1-[(5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]phenyl]pentanamide is sourced from PubChem (CID 138535043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).