(3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C69H106F2N12O21S — CID 172547726

About (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 172547726) has the molecular formula C69H106F2N12O21S and a molecular weight of 1509.73 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 172547726
• Molecular Formula: C69H106F2N12O21S
• Molecular Weight: 1509.73 g/mol
• Exact Mass: 1508.73
• IUPAC Name: (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCN)NC(=O)CCOCCOCCOCCN)C(=O)N=[S@@](C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2
• InChI: InChI=1S/C69H106F2N12O21S/c1-48(2)63(67(91)82-105(3,93)47-49-41-51-44-52(42-49)103-21-6-7-22-104-58-43-50(70)11-12-53(58)64-54(71)46-76-69(77-51)81-64)80-66(90)57-10-8-20-83(57)68(92)56(45-62(87)88)79-61(86)15-25-96-31-37-102-40-34-99-28-19-75-65(89)55(78-60(85)14-24-95-30-36-101-39-33-98-27-17-73)9-4-5-18-74-59(84)13-23-94-29-35-100-38-32-97-26-16-72/h11-12,41-44,46,48,55-57,63H,4-10,13-40,45,47,72-73H2,1-3H3,(H,74,84)(H,75,89)(H,78,85)(H,79,86)(H,80,90)(H,87,88)(H,76,77,81)/t55-,56-,57-,63-,105-/m0/s1
• InChIKey: BBWPIFDLSAKSQL-HPLRBGQOSA-N
• XLogP: 2.06
• TPSA: 440.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 51
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.73
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 172547726) is (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCN)NC(=O)CCOCCOCCOCCN)C(=O)N=[S@@](C)(=O)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2.

What is the InChIKey of (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is BBWPIFDLSAKSQL-HPLRBGQOSA-N. The full InChI is InChI=1S/C69H106F2N12O21S/c1-48(2)63(67(91)82-105(3,93)47-49-41-51-44-52(42-49)103-21-6-7-22-104-58-43-50(70)11-12-53(58)64-54(71)46-76-69(77-51)81-64)80-66(90)57-10-8-20-83(57)68(92)56(45-62(87)88)79-61(86)15-25-96-31-37-102-40-34-99-28-19-75-65(89)55(78-60(85)14-24-95-30-36-101-39-33-98-27-17-73)9-4-5-18-74-59(84)13-23-94-29-35-100-38-32-97-26-16-72/h11-12,41-44,46,48,55-57,63H,4-10,13-40,45,47,72-73H2,1-3H3,(H,74,84)(H,75,89)(H,78,85)(H,79,86)(H,80,90)(H,87,88)(H,76,77,81)/t55-,56-,57-,63-,105-/m0/s1.

What are the key properties of (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 1509.73 g/mol, XLogP of 2.06, 51 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5,23-difluoro-8,13-dioxa-19,21,24-triazatetracyclo[18.3.1.114,18.02,7]pentacosa-1(24),2(7),3,5,14,16,18(25),20,22-nonaen-16-yl)methyl-methyl-oxo-λ6-sulfanylidene]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 172547726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).