(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid

C48H51N11O10S2 — CID 159737695

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid (PubChem CID 159737695) has the molecular formula C48H51N11O10S2 and a molecular weight of 1006.14 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid
• PubChem CID: 159737695
• Molecular Formula: C48H51N11O10S2
• Molecular Weight: 1006.14 g/mol
• Exact Mass: 1005.33
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid
• SMILES: COc1cc2c(=O)n(CCN(C)C(=O)CCC(C)SSCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c3c4cc5c(cc4ncc3c2cc1C)OCO5
• InChI: InChI=1S/C48H51N11O10S2/c1-25-17-30-31(18-36(25)67-4)46(64)59(42-32-19-37-38(69-24-68-37)20-35(32)52-23-33(30)42)15-14-58(3)40(61)12-5-26(2)71-70-16-13-50-39(60)11-10-34(47(65)66)55-44(62)27-6-8-28(9-7-27)51-21-29-22-53-43-41(54-29)45(63)57-48(49)56-43/h6-9,17-20,22-23,26,34,51H,5,10-16,21,24H2,1-4H3,(H,50,60)(H,55,62)(H,65,66)(H3,49,53,56,57,63)/t26?,34-/m0/s1
• InChIKey: NCASSIHNYAXIIK-BFZOCEIISA-N
• XLogP: 4.76
• TPSA: 287.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.14
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid (CID 159737695) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid is COc1cc2c(=O)n(CCN(C)C(=O)CCC(C)SSCCNC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)c3c4cc5c(cc4ncc3c2cc1C)OCO5.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid?

The InChIKey is NCASSIHNYAXIIK-BFZOCEIISA-N. The full InChI is InChI=1S/C48H51N11O10S2/c1-25-17-30-31(18-36(25)67-4)46(64)59(42-32-19-37-38(69-24-68-37)20-35(32)52-23-33(30)42)15-14-58(3)40(61)12-5-26(2)71-70-16-13-50-39(60)11-10-34(47(65)66)55-44(62)27-6-8-28(9-7-27)51-21-29-22-53-43-41(54-29)45(63)57-48(49)56-43/h6-9,17-20,22-23,26,34,51H,5,10-16,21,24H2,1-4H3,(H,50,60)(H,55,62)(H,65,66)(H3,49,53,56,57,63)/t26?,34-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid has a molecular weight of 1006.14 g/mol, XLogP of 4.76, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[[5-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-5-oxopentan-2-yl]disulfanyl]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 159737695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).