(2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide

C50H61N11O10 — CID 102245618

About (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide

(2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide (PubChem CID 102245618) has the molecular formula C50H61N11O10 and a molecular weight of 976.10 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 102245618
• Molecular Formula: C50H61N11O10
• Molecular Weight: 976.10 g/mol
• Exact Mass: 975.46
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide
• SMILES: CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCc1ccc(Nc2c3ccccc3nc3c(C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCCN)C(N)=O)cccc23)cc1)C(C)C
• InChI: InChI=1S/C50H61N11O10/c1-27(2)42(61-48(69)39(24-41(52)65)55-28(3)63)50(71)54-25-30-14-18-31(19-15-30)56-43-33-9-4-5-12-36(33)57-44-34(43)10-8-11-35(44)46(67)60-40(26-62)49(70)59-38(23-29-16-20-32(64)21-17-29)47(68)58-37(45(53)66)13-6-7-22-51/h4-5,8-12,14-21,27,37-40,42,62,64H,6-7,13,22-26,51H2,1-3H3,(H2,52,65)(H2,53,66)(H,54,71)(H,55,63)(H,56,57)(H,58,68)(H,59,70)(H,60,67)(H,61,69)/t37-,38-,39-,40-,42-/m0/s1
• InChIKey: GXDSIJKPQMSNQO-FQZHYLABSA-N
• XLogP: 0.89
• TPSA: 352.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.10
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide (CID 102245618) is (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide is CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCc1ccc(Nc2c3ccccc3nc3c(C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCCN)C(N)=O)cccc23)cc1)C(C)C.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is GXDSIJKPQMSNQO-FQZHYLABSA-N. The full InChI is InChI=1S/C50H61N11O10/c1-27(2)42(61-48(69)39(24-41(52)65)55-28(3)63)50(71)54-25-30-14-18-31(19-15-30)56-43-33-9-4-5-12-36(33)57-44-34(43)10-8-11-35(44)46(67)60-40(26-62)49(70)59-38(23-29-16-20-32(64)21-17-29)47(68)58-37(45(53)66)13-6-7-22-51/h4-5,8-12,14-21,27,37-40,42,62,64H,6-7,13,22-26,51H2,1-3H3,(H2,52,65)(H2,53,66)(H,54,71)(H,55,63)(H,56,57)(H,58,68)(H,59,70)(H,60,67)(H,61,69)/t37-,38-,39-,40-,42-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide?

(2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 976.10 g/mol, XLogP of 0.89, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[4-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]acridin-9-yl]amino]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 102245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).