(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide

C51H89N13O9 — CID 122463164

About (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide (PubChem CID 122463164) has the molecular formula C51H89N13O9 and a molecular weight of 1028.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide
• PubChem CID: 122463164
• Molecular Formula: C51H89N13O9
• Molecular Weight: 1028.35 g/mol
• Exact Mass: 1027.69
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)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](CN=[N+]=[N-])Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)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/C51H89N13O9/c1-15-32(8)44(63(12)50(70)42(30(4)5)60-49(69)43(31(6)7)62(10)11)39(72-13)27-40(65)64-25-17-19-38(64)45(73-14)33(9)46(66)58-36(28-56-61-54)26-34-20-22-35(23-21-34)57-47(67)37(18-16-24-55-51(53)71)59-48(68)41(52)29(2)3/h20-23,29-33,36-39,41-45H,15-19,24-28,52H2,1-14H3,(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H3,53,55,71)/t32-,33+,36-,37-,38-,39+,41-,42-,43-,44-,45+/m0/s1
• InChIKey: JSRHKVKOCORUGM-MWUMOERXSA-N
• XLogP: 3.53
• TPSA: 308.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.35
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide (CID 122463164) is (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)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](CN=[N+]=[N-])Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)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)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide?

The InChIKey is JSRHKVKOCORUGM-MWUMOERXSA-N. The full InChI is InChI=1S/C51H89N13O9/c1-15-32(8)44(63(12)50(70)42(30(4)5)60-49(69)43(31(6)7)62(10)11)39(72-13)27-40(65)64-25-17-19-38(64)45(73-14)33(9)46(66)58-36(28-56-61-54)26-34-20-22-35(23-21-34)57-47(67)37(18-16-24-55-51(53)71)59-48(68)41(52)29(2)3/h20-23,29-33,36-39,41-45H,15-19,24-28,52H2,1-14H3,(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H3,53,55,71)/t32-,33+,36-,37-,38-,39+,41-,42-,43-,44-,45+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide?

(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide has a molecular weight of 1028.35 g/mol, XLogP of 3.53, 31 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[4-[(2S)-3-azido-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]propyl]phenyl]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 122463164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).