(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C35H49N9O10 — CID 146000213

About (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 146000213) has the molecular formula C35H49N9O10 and a molecular weight of 755.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 146000213
• Molecular Formula: C35H49N9O10
• Molecular Weight: 755.83 g/mol
• Exact Mass: 755.36
• IUPAC Name: (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@H](C)N
• InChI: InChI=1S/C35H49N9O10/c1-17(2)12-24(39-34(52)40-25(33(50)51)13-20-15-37-23-9-7-6-8-22(20)23)29(47)42-28(19(4)43(5)31(49)18(3)36)30(48)38-16-21-14-26(45)32(54-21)44-11-10-27(46)41-35(44)53/h6-11,15,17-19,21,24-26,28,32,37,45H,12-14,16,36H2,1-5H3,(H,38,48)(H,42,47)(H,50,51)(H2,39,40,52)(H,41,46,53)/t18-,19-,21+,24-,25-,26+,28-,32+/m0/s1
• InChIKey: IOAWWXZFQCTNNZ-PCWNLMBPSA-N
• XLogP: -1.13
• TPSA: 283.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.83
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 146000213) is (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C[C@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N[C@H](C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)[C@H](C)N(C)C(=O)[C@H](C)N.

What is the InChIKey of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is IOAWWXZFQCTNNZ-PCWNLMBPSA-N. The full InChI is InChI=1S/C35H49N9O10/c1-17(2)12-24(39-34(52)40-25(33(50)51)13-20-15-37-23-9-7-6-8-22(20)23)29(47)42-28(19(4)43(5)31(49)18(3)36)30(48)38-16-21-14-26(45)32(54-21)44-11-10-27(46)41-35(44)53/h6-11,15,17-19,21,24-26,28,32,37,45H,12-14,16,36H2,1-5H3,(H,38,48)(H,42,47)(H,50,51)(H2,39,40,52)(H,41,46,53)/t18-,19-,21+,24-,25-,26+,28-,32+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 755.83 g/mol, XLogP of -1.13, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[(2S,3S)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 146000213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).