(2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C36H49N9O9 — CID 163714867

About (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163714867) has the molecular formula C36H49N9O9 and a molecular weight of 751.84 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 163714867
• Molecular Formula: C36H49N9O9
• Molecular Weight: 751.84 g/mol
• Exact Mass: 751.37
• IUPAC Name: (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@@H]([C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCCCC1)C(=O)NCC1CC[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)CN
• InChI: InChI=1S/C36H49N9O9/c1-20(44(2)28(47)17-37)30(32(48)39-19-23-12-13-29(54-23)45-15-14-27(46)41-36(45)53)42-33(49)31(21-8-4-3-5-9-21)43-35(52)40-26(34(50)51)16-22-18-38-25-11-7-6-10-24(22)25/h6-7,10-11,14-15,18,20-21,23,26,29-31,38H,3-5,8-9,12-13,16-17,19,37H2,1-2H3,(H,39,48)(H,42,49)(H,50,51)(H2,40,43,52)(H,41,46,53)/t20-,23?,26-,29+,30-,31-/m0/s1
• InChIKey: KMLMUOCXTLHEAF-UPBFEIJVSA-N
• XLogP: 0.05
• TPSA: 262.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.84
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 163714867) is (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is C[C@@H]([C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C1CCCCC1)C(=O)NCC1CC[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)CN.

What is the InChIKey of (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is KMLMUOCXTLHEAF-UPBFEIJVSA-N. The full InChI is InChI=1S/C36H49N9O9/c1-20(44(2)28(47)17-37)30(32(48)39-19-23-12-13-29(54-23)45-15-14-27(46)41-36(45)53)42-33(49)31(21-8-4-3-5-9-21)43-35(52)40-26(34(50)51)16-22-18-38-25-11-7-6-10-24(22)25/h6-7,10-11,14-15,18,20-21,23,26,29-31,38H,3-5,8-9,12-13,16-17,19,37H2,1-2H3,(H,39,48)(H,42,49)(H,50,51)(H2,40,43,52)(H,41,46,53)/t20-,23?,26-,29+,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 751.84 g/mol, XLogP of 0.05, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[[(2S,3S)-3-[(2-aminoacetyl)-methylamino]-1-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163714867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).