(2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C54H81N12O16+ — CID 177342302

About (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 177342302) has the molecular formula C54H81N12O16+ and a molecular weight of 1154.31 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 177342302
• Molecular Formula: C54H81N12O16+
• Molecular Weight: 1154.31 g/mol
• Exact Mass: 1153.59
• IUPAC Name: (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCNC(=O)CCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2c1
• InChI: InChI=1S/C54H80N12O16/c1-60(2)38-12-10-36-29-37-11-13-39(61(3)4)31-44(37)66(43(36)30-38)20-8-7-18-55-45(67)16-14-40(51(77)56-19-6-5-9-41(52(78)79)58-54(82)59-42(53(80)81)15-17-47(69)70)57-46(68)32-62-21-23-63(33-48(71)72)25-27-65(35-50(75)76)28-26-64(24-22-62)34-49(73)74/h10-13,29-31,40-42H,5-9,14-28,32-35H2,1-4H3,(H10-,55,56,57,58,59,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t40?,41-,42-/m0/s1
• InChIKey: RDUKKHWXRJVZEO-RPBSHQSZSA-O
• XLogP: -0.59
• TPSA: 375.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.31
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 177342302) is (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCNC(=O)CCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2c1.

What is the InChIKey of (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is RDUKKHWXRJVZEO-RPBSHQSZSA-O. The full InChI is InChI=1S/C54H80N12O16/c1-60(2)38-12-10-36-29-37-11-13-39(61(3)4)31-44(37)66(43(36)30-38)20-8-7-18-55-45(67)16-14-40(51(77)56-19-6-5-9-41(52(78)79)58-54(82)59-42(53(80)81)15-17-47(69)70)57-46(68)32-62-21-23-63(33-48(71)72)25-27-65(35-50(75)76)28-26-64(24-22-62)34-49(73)74/h10-13,29-31,40-42H,5-9,14-28,32-35H2,1-4H3,(H10-,55,56,57,58,59,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1/t40?,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1154.31 g/mol, XLogP of -0.59, 32 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[5-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butylamino]-5-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177342302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).