(2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid

C54H73N9O18S — CID 174170427

About (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid

(2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid (PubChem CID 174170427) has the molecular formula C54H73N9O18S and a molecular weight of 1168.29 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid
• PubChem CID: 174170427
• Molecular Formula: C54H73N9O18S
• Molecular Weight: 1168.29 g/mol
• Exact Mass: 1167.48
• IUPAC Name: (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid
• SMILES: O=C(O)CCC[C@H](NC(=O)N[C@@H](CSC[C@H](NC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C54H73N9O18S/c64-44(27-60-16-18-61(28-46(67)68)20-22-63(30-48(71)72)23-21-62(19-17-60)29-47(69)70)55-26-33-12-14-34(15-13-33)49(73)56-41(25-39-37-8-3-1-6-35(37)24-36-7-2-4-9-38(36)39)50(74)57-42(52(77)78)31-82-32-43(53(79)80)59-54(81)58-40(51(75)76)10-5-11-45(65)66/h1-4,6-9,24,33-34,40-43H,5,10-23,25-32H2,(H,55,64)(H,56,73)(H,57,74)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H,79,80)(H2,58,59,81)/t33?,34?,40-,41-,42-,43-/m0/s1
• InChIKey: ITNOCMCQJRGMNZ-RXDIRUSJSA-N
• XLogP: 0.18
• TPSA: 402.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.29
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid?

The IUPAC name of (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid (CID 174170427) is (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid.

What is the SMILES notation for (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid?

The canonical SMILES for (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid is O=C(O)CCC[C@H](NC(=O)N[C@@H](CSC[C@H](NC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid?

The InChIKey is ITNOCMCQJRGMNZ-RXDIRUSJSA-N. The full InChI is InChI=1S/C54H73N9O18S/c64-44(27-60-16-18-61(28-46(67)68)20-22-63(30-48(71)72)23-21-62(19-17-60)29-47(69)70)55-26-33-12-14-34(15-13-33)49(73)56-41(25-39-37-8-3-1-6-35(37)24-36-7-2-4-9-38(36)39)50(74)57-42(52(77)78)31-82-32-43(53(79)80)59-54(81)58-40(51(75)76)10-5-11-45(65)66/h1-4,6-9,24,33-34,40-43H,5,10-23,25-32H2,(H,55,64)(H,56,73)(H,57,74)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H,79,80)(H2,58,59,81)/t33?,34?,40-,41-,42-,43-/m0/s1.

What are the key properties of (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid?

(2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid has a molecular weight of 1168.29 g/mol, XLogP of 0.18, 29 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-[(2R)-2-[[(2S)-3-anthracen-9-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-2-carboxyethyl]sulfanyl-1-carboxyethyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 174170427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).