(2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide

C55H87N11O13 — CID 166843604

About (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166843604) has the molecular formula C55H87N11O13 and a molecular weight of 1110.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 166843604
• Molecular Formula: C55H87N11O13
• Molecular Weight: 1110.36 g/mol
• Exact Mass: 1109.65
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccc(OC)cc2oc1=O)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NCCN(C)C
• InChI: InChI=1S/C55H87N11O13/c1-13-14-15-16-17-18-20-38(61-47(72)40-21-19-27-66(40)48(73)37-30-35-22-23-36(78-12)31-41(35)79-49(37)74)45(70)58-33-44(69)62-53(4,5)51(76)59-32-43(68)60-39(29-34(2)3)46(71)63-55(8,9)52(77)64-54(6,7)50(75)57-25-24-42(67)56-26-28-65(10)11/h22-23,30-31,34,38-40H,13-21,24-29,32-33H2,1-12H3,(H,56,67)(H,57,75)(H,58,70)(H,59,76)(H,60,68)(H,61,72)(H,62,69)(H,63,71)(H,64,77)/t38-,39-,40-/m0/s1
• InChIKey: MLSZGAQIBZWGIT-MXVPUGLGSA-N
• XLogP: 1.27
• TPSA: 324.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.36
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide (CID 166843604) is (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide is CCCCCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccc(OC)cc2oc1=O)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NCCN(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is MLSZGAQIBZWGIT-MXVPUGLGSA-N. The full InChI is InChI=1S/C55H87N11O13/c1-13-14-15-16-17-18-20-38(61-47(72)40-21-19-27-66(40)48(73)37-30-35-22-23-36(78-12)31-41(35)79-49(37)74)45(70)58-33-44(69)62-53(4,5)51(76)59-32-43(68)60-39(29-34(2)3)46(71)63-55(8,9)52(77)64-54(6,7)50(75)57-25-24-42(67)56-26-28-65(10)11/h22-23,30-31,34,38-40H,13-21,24-29,32-33H2,1-12H3,(H,56,67)(H,57,75)(H,58,70)(H,59,76)(H,60,68)(H,61,72)(H,62,69)(H,63,71)(H,64,77)/t38-,39-,40-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 1110.36 g/mol, XLogP of 1.27, 32 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[[1-[[2-[[(2S)-1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]-1-(7-methoxy-2-oxochromene-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166843604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).