(2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide

C64H108N12O13 — CID 138496717

About (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide

(2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 138496717) has the molecular formula C64H108N12O13 and a molecular weight of 1253.64 g/mol. Its IUPAC name is (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide
• PubChem CID: 138496717
• Molecular Formula: C64H108N12O13
• Molecular Weight: 1253.64 g/mol
• Exact Mass: 1252.82
• IUPAC Name: (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide
• SMILES: CCC(C)C(=O)C1CCN(C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)Nc2ccc(C[C@@H](CN)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)cc2)CC1
• InChI: InChI=1S/C64H108N12O13/c1-17-38(7)56(74(14)64(87)54(36(3)4)72-63(86)55(37(5)6)73(12)13)49(88-15)34-53(80)76-29-19-20-48(76)58(89-16)40(9)59(82)70-46(35-65)32-43-21-23-45(24-22-43)69-62(85)47(33-50(66)77)71-61(84)42(11)68-60(83)41(10)67-51(78)25-26-52(79)75-30-27-44(28-31-75)57(81)39(8)18-2/h21-24,36-42,44,46-49,54-56,58H,17-20,25-35,65H2,1-16H3,(H2,66,77)(H,67,78)(H,68,83)(H,69,85)(H,70,82)(H,71,84)(H,72,86)/t38-,39?,40+,41-,42-,46-,47-,48-,49+,54-,55?,56-,58+/m0/s1
• InChIKey: KNFQFDYHZJCCLA-UIDCQNMDSA-N
• XLogP: 2.26
• TPSA: 343.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.64
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide (CID 138496717) is (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide is CCC(C)C(=O)C1CCN(C(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)Nc2ccc(C[C@@H](CN)NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCCN3C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)cc2)CC1.

What is the InChIKey of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is KNFQFDYHZJCCLA-UIDCQNMDSA-N. The full InChI is InChI=1S/C64H108N12O13/c1-17-38(7)56(74(14)64(87)54(36(3)4)72-63(86)55(37(5)6)73(12)13)49(88-15)34-53(80)76-29-19-20-48(76)58(89-16)40(9)59(82)70-46(35-65)32-43-21-23-45(24-22-43)69-62(85)47(33-50(66)77)71-61(84)42(11)68-60(83)41(10)67-51(78)25-26-52(79)75-30-27-44(28-31-75)57(81)39(8)18-2/h21-24,36-42,44,46-49,54-56,58H,17-20,25-35,65H2,1-16H3,(H2,66,77)(H,67,78)(H,68,83)(H,69,85)(H,70,82)(H,71,84)(H,72,86)/t38-,39?,40+,41-,42-,46-,47-,48-,49+,54-,55?,56-,58+/m0/s1.

What are the key properties of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide?

(2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide has a molecular weight of 1253.64 g/mol, XLogP of 2.26, 36 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-2-[[(2S)-2-[[(2S)-2-[[4-[4-(2-methylbutanoyl)piperidin-1-yl]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 138496717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).