(4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid

C50H84N10O16 — CID 146548422

About (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 146548422) has the molecular formula C50H84N10O16 and a molecular weight of 1081.28 g/mol. Its IUPAC name is (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 146548422
• Molecular Formula: C50H84N10O16
• Molecular Weight: 1081.28 g/mol
• Exact Mass: 1080.61
• IUPAC Name: (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid
• 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](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CNC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(=O)O)[C@@H](C)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C50H84N10O16/c1-14-27(6)42(58(11)49(72)39(25(2)3)55-48(71)41(26(4)5)57(9)10)34(75-12)22-37(64)59-21-15-16-32(59)43(76-13)28(7)44(67)56-40(29(8)61)47(70)53-30(17-20-38(65)66)45(68)54-31(50(73)74)24-52-46(69)33(23-51)60-35(62)18-19-36(60)63/h18-19,25-34,39-43,61H,14-17,20-24,51H2,1-13H3,(H,52,69)(H,53,70)(H,54,68)(H,55,71)(H,56,67)(H,65,66)(H,73,74)/t27-,28+,29+,30-,31-,32-,33-,34+,39-,40-,41-,42-,43+/m0/s1
• InChIKey: FOCSCCMTLMYWHC-TVRPUHELSA-N
• XLogP: -2.21
• TPSA: 366.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.28
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 146548422) is (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid 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](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CNC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(=O)O)[C@@H](C)O)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 (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is FOCSCCMTLMYWHC-TVRPUHELSA-N. The full InChI is InChI=1S/C50H84N10O16/c1-14-27(6)42(58(11)49(72)39(25(2)3)55-48(71)41(26(4)5)57(9)10)34(75-12)22-37(64)59-21-15-16-32(59)43(76-13)28(7)44(67)56-40(29(8)61)47(70)53-30(17-20-38(65)66)45(68)54-31(50(73)74)24-52-46(69)33(23-51)60-35(62)18-19-36(60)63/h18-19,25-34,39-43,61H,14-17,20-24,51H2,1-13H3,(H,52,69)(H,53,70)(H,54,68)(H,55,71)(H,56,67)(H,65,66)(H,73,74)/t27-,28+,29+,30-,31-,32-,33-,34+,39-,40-,41-,42-,43+/m0/s1.

What are the key properties of (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1081.28 g/mol, XLogP of -2.21, 32 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-1-carboxyethyl]amino]-4-[[(2S,3R)-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-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146548422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).