(2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C48H75N9O4 — CID 145496593

About (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 145496593) has the molecular formula C48H75N9O4 and a molecular weight of 842.19 g/mol. Its IUPAC name is (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 145496593
• Molecular Formula: C48H75N9O4
• Molecular Weight: 842.19 g/mol
• Exact Mass: 841.59
• IUPAC Name: (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: C=C([C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)N1C[C@@H](NCc2ccc(CN[C@H]3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C48H75N9O4/c1-30(49-10)43(58)54-41(47(4,5)6)32(3)57-29-37(25-40(57)45(60)53-39-18-14-16-35-15-12-13-17-38(35)39)52-27-34-21-19-33(20-22-34)26-51-36-23-24-56(28-36)46(61)42(48(7,8)9)55-44(59)31(2)50-11/h12-13,15,17,19-22,30-31,36-37,39-42,49-52H,3,14,16,18,23-29H2,1-2,4-11H3,(H,53,60)(H,54,58)(H,55,59)/t30-,31-,36-,37-,39+,40-,41+,42+/m0/s1
• InChIKey: XOYCKYGYHDCPMF-AMVXBBCYSA-N
• XLogP: 3.89
• TPSA: 158.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.19
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 145496593) is (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C=C([C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)N1C[C@@H](NCc2ccc(CN[C@H]3CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is XOYCKYGYHDCPMF-AMVXBBCYSA-N. The full InChI is InChI=1S/C48H75N9O4/c1-30(49-10)43(58)54-41(47(4,5)6)32(3)57-29-37(25-40(57)45(60)53-39-18-14-16-35-15-12-13-17-38(35)39)52-27-34-21-19-33(20-22-34)26-51-36-23-24-56(28-36)46(61)42(48(7,8)9)55-44(59)31(2)50-11/h12-13,15,17,19-22,30-31,36-37,39-42,49-52H,3,14,16,18,23-29H2,1-2,4-11H3,(H,53,60)(H,54,58)(H,55,59)/t30-,31-,36-,37-,39+,40-,41+,42+/m0/s1.

What are the key properties of (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 842.19 g/mol, XLogP of 3.89, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[4-[[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]amino]methyl]phenyl]methylamino]-1-[(3S)-4,4-dimethyl-3-[[(2S)-2-(methylamino)propanoyl]amino]pent-1-en-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145496593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).