(2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid

C52H64N8O10 — CID 169427534

About (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid

(2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid (PubChem CID 169427534) has the molecular formula C52H64N8O10 and a molecular weight of 961.13 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid
• PubChem CID: 169427534
• Molecular Formula: C52H64N8O10
• Molecular Weight: 961.13 g/mol
• Exact Mass: 960.47
• IUPAC Name: (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid
• SMILES: C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCCC[C@H](N)C(=O)O)c(CCC(=O)NCCCC[C@H](N)C(=O)O)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC
• InChI: InChI=1S/C52H64N8O10/c1-8-30-27(2)38-24-43-34-18-15-33(50(67)69-6)47(51(68)70-7)52(34,5)44(60-43)26-39-29(4)32(17-20-46(62)56-22-12-10-14-36(54)49(65)66)42(59-39)25-41-31(28(3)37(58-41)23-40(30)57-38)16-19-45(61)55-21-11-9-13-35(53)48(63)64/h8,15,18,23-26,35-36,47,58-59H,1,9-14,16-17,19-22,53-54H2,2-7H3,(H,55,61)(H,56,62)(H,63,64)(H,65,66)/b37-23-,38-24-,39-26-,40-23-,41-25-,42-25-,43-24-,44-26-/t35-,36-,47-,52+/m0/s1
• InChIKey: RYBGMNQXHCSMLV-OUMIOOHMSA-N
• XLogP: 5.55
• TPSA: 294.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	961.13
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid (CID 169427534) is (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid is C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCCC[C@H](N)C(=O)O)c(CCC(=O)NCCCC[C@H](N)C(=O)O)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC.

What is the InChIKey of (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid?

The InChIKey is RYBGMNQXHCSMLV-OUMIOOHMSA-N. The full InChI is InChI=1S/C52H64N8O10/c1-8-30-27(2)38-24-43-34-18-15-33(50(67)69-6)47(51(68)70-7)52(34,5)44(60-43)26-39-29(4)32(17-20-46(62)56-22-12-10-14-36(54)49(65)66)42(59-39)25-41-31(28(3)37(58-41)23-40(30)57-38)16-19-45(61)55-21-11-9-13-35(53)48(63)64/h8,15,18,23-26,35-36,47,58-59H,1,9-14,16-17,19-22,53-54H2,2-7H3,(H,55,61)(H,56,62)(H,63,64)(H,65,66)/b37-23-,38-24-,39-26-,40-23-,41-25-,42-25-,43-24-,44-26-/t35-,36-,47-,52+/m0/s1.

What are the key properties of (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid?

(2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid has a molecular weight of 961.13 g/mol, XLogP of 5.55, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[3-[(23S,24R)-5-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropyl]-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),19,21-dodecaen-9-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 169427534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).