(2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

C73H126N14O12S2 — CID 130192658

About (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

(2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 130192658) has the molecular formula C73H126N14O12S2 and a molecular weight of 1456.03 g/mol. Its IUPAC name is (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• PubChem CID: 130192658
• Molecular Formula: C73H126N14O12S2
• Molecular Weight: 1456.03 g/mol
• Exact Mass: 1454.91
• IUPAC Name: (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCn2nc3c(n2)CSC2CCCCCCCC(CC2)SC3)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C73H126N14O12S2/c1-15-49(8)66(85(12)72(94)64(47(4)5)81-71(93)65(48(6)7)84(10)11)60(96-13)42-62(89)86-35-22-26-59(86)67(97-14)50(9)68(90)78-53(43-74)41-51-27-29-52(30-28-51)77-69(91)56(25-21-34-76-73(75)95)79-70(92)63(46(2)3)80-61(88)33-37-98-39-40-99-38-36-87-82-57-44-100-54-23-19-17-16-18-20-24-55(32-31-54)101-45-58(57)83-87/h27-30,46-50,53-56,59-60,63-67H,15-26,31-45,74H2,1-14H3,(H,77,91)(H,78,90)(H,79,92)(H,80,88)(H,81,93)(H3,75,76,95)/t49-,50+,53-,54?,55?,56-,59-,60+,63-,64-,65-,66-,67+/m0/s1
• InChIKey: DCQXVRXPMIEEQD-JRPXAQDLSA-N
• XLogP: 6.79
• TPSA: 338.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.03
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (CID 130192658) is (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CN)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCn2nc3c(n2)CSC2CCCCCCCC(CC2)SC3)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

The InChIKey is DCQXVRXPMIEEQD-JRPXAQDLSA-N. The full InChI is InChI=1S/C73H126N14O12S2/c1-15-49(8)66(85(12)72(94)64(47(4)5)81-71(93)65(48(6)7)84(10)11)60(96-13)42-62(89)86-35-22-26-59(86)67(97-14)50(9)68(90)78-53(43-74)41-51-27-29-52(30-28-51)77-69(91)56(25-21-34-76-73(75)95)79-70(92)63(46(2)3)80-61(88)33-37-98-39-40-99-38-36-87-82-57-44-100-54-23-19-17-16-18-20-24-55(32-31-54)101-45-58(57)83-87/h27-30,46-50,53-56,59-60,63-67H,15-26,31-45,74H2,1-14H3,(H,77,91)(H,78,90)(H,79,92)(H,80,88)(H,81,93)(H3,75,76,95)/t49-,50+,53-,54?,55?,56-,59-,60+,63-,64-,65-,66-,67+/m0/s1.

What are the key properties of (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?

(2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 1456.03 g/mol, XLogP of 6.79, 40 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(2S)-3-amino-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propyl]phenyl]-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,10-dithia-5,6,7-triazatricyclo[9.7.2.04,8]icosa-4,7-dien-6-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 130192658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).