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

C32H41N9O11 — CID 71181947

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

(2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 71181947) has the molecular formula C32H41N9O11 and a molecular weight of 727.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 71181947
• Molecular Formula: C32H41N9O11
• Molecular Weight: 727.73 g/mol
• Exact Mass: 727.29
• IUPAC Name: (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@H](N)C(=O)N(C)[C@H](C)C(NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H41N9O11/c1-14(33)28(47)40(4)16(3)23(27(46)35-13-21-24(43)25(44)29(52-21)41-10-9-22(42)38-32(41)51)39-26(45)15(2)36-31(50)37-20(30(48)49)11-17-12-34-19-8-6-5-7-18(17)19/h5-10,12-16,20,23-25,29,34,43-44H,11,33H2,1-4H3,(H,35,46)(H,39,45)(H,48,49)(H2,36,37,50)(H,38,42,51)/b21-13-/t14-,15-,16+,20-,23?,24+,25+,29+/m0/s1
• InChIKey: OOMGUJKOXVKRQJ-BUDBVBPSSA-N
• XLogP: -2.71
• TPSA: 303.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 71181947) is (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is C[C@H](N)C(=O)N(C)[C@H](C)C(NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

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

The InChIKey is OOMGUJKOXVKRQJ-BUDBVBPSSA-N. The full InChI is InChI=1S/C32H41N9O11/c1-14(33)28(47)40(4)16(3)23(27(46)35-13-21-24(43)25(44)29(52-21)41-10-9-22(42)38-32(41)51)39-26(45)15(2)36-31(50)37-20(30(48)49)11-17-12-34-19-8-6-5-7-18(17)19/h5-10,12-16,20,23-25,29,34,43-44H,11,33H2,1-4H3,(H,35,46)(H,39,45)(H,48,49)(H2,36,37,50)(H,38,42,51)/b21-13-/t14-,15-,16+,20-,23?,24+,25+,29+/m0/s1.

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

(2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 727.73 g/mol, XLogP of -2.71, 13 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[[(3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]-1-[[(Z)-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-ylidene]methyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 71181947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).