(2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid

C67H98N14O17S2 — CID 159213046

About (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid

(2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid (PubChem CID 159213046) has the molecular formula C67H98N14O17S2 and a molecular weight of 1435.74 g/mol. Its IUPAC name is (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid
• PubChem CID: 159213046
• Molecular Formula: C67H98N14O17S2
• Molecular Weight: 1435.74 g/mol
• Exact Mass: 1434.67
• IUPAC Name: (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid
• SMILES: C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)C(C)C)C1.C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)O)C1.CN[C@H](C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C
• InChI: InChI=1S/C33H47N7O8S.C20H32N4O4.C14H19N3O5S/c1-5-28(44)38-19-39(29(45)6-2)21-40(20-38)30(46)13-15-49-18-27(43)37-31(22(3)4)26(42)16-24(8-7-14-35-33(34)48)32(47)36-25-11-9-23(17-41)10-12-25;1-13(2)18(22-3)17(26)11-15(5-4-10-23-20(21)28)19(27)24-16-8-6-14(12-25)7-9-16;1-3-11(18)15-8-16(12(19)4-2)10-17(9-15)13(20)5-6-23-7-14(21)22/h5-6,9-12,22,24,31,41H,1-2,7-8,13-21H2,3-4H3,(H,36,47)(H,37,43)(H3,34,35,48);6-9,13,15,18,22,25H,4-5,10-12H2,1-3H3,(H,24,27)(H3,21,23,28);3-4H,1-2,5-10H2,(H,21,22)/t24-,31-;15-,18-;/m00./s1
• InChIKey: KQSUYELHLCZIPH-FYLVSFRGSA-N
• XLogP: 2.47
• TPSA: 443.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.74
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid?

The IUPAC name of (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid (CID 159213046) is (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid.

What is the SMILES notation for (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid?

The canonical SMILES for (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid is C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)N[C@H](C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)C(C)C)C1.C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)CCSCC(=O)O)C1.CN[C@H](C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(C)C.

What is the InChIKey of (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid?

The InChIKey is KQSUYELHLCZIPH-FYLVSFRGSA-N. The full InChI is InChI=1S/C33H47N7O8S.C20H32N4O4.C14H19N3O5S/c1-5-28(44)38-19-39(29(45)6-2)21-40(20-38)30(46)13-15-49-18-27(43)37-31(22(3)4)26(42)16-24(8-7-14-35-33(34)48)32(47)36-25-11-9-23(17-41)10-12-25;1-13(2)18(22-3)17(26)11-15(5-4-10-23-20(21)28)19(27)24-16-8-6-14(12-25)7-9-16;1-3-11(18)15-8-16(12(19)4-2)10-17(9-15)13(20)5-6-23-7-14(21)22/h5-6,9-12,22,24,31,41H,1-2,7-8,13-21H2,3-4H3,(H,36,47)(H,37,43)(H3,34,35,48);6-9,13,15,18,22,25H,4-5,10-12H2,1-3H3,(H,24,27)(H3,21,23,28);3-4H,1-2,5-10H2,(H,21,22)/t24-,31-;15-,18-;/m00./s1.

What are the key properties of (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid?

(2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid has a molecular weight of 1435.74 g/mol, XLogP of 2.47, 38 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;(2S,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-(methylamino)-4-oxoheptanamide;2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 159213046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).