(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

C25H41N7O8S — CID 11456174

IUPAC(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

SMILESCC(C)[C@H](NC(=O)[C@@H]1CS[C@@H](C)[C@@H](NC(=O)[C@H](C)N)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)O

InChIInChI=1S/C25H41N7O8S/c1-11(2)18(23(37)28-13(4)25(39)40)30-21(35)15-10-41-14(5)19(31-20(34)12(3)26)24(38)32-8-6-7-16(32)22(36)27-9-17(33)29-15/h11-16,18-19H,6-10,26H2,1-5H3,(H,27,36)(H,28,37)(H,29,33)(H,30,35)(H,31,34)(H,39,40)/t12-,13-,14-,15-,16-,18-,19+/m0/s1

InChIKeyXAIBVKKWEHGDJJ-LXSMPZMBSA-N

MW599.71 g/mol

LogP-2.72

Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 11456174) has the molecular formula C25H41N7O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID	11456174
Molecular Formula	C25H41N7O8S
Molecular Weight	599.71 g/mol
Exact Mass	599.27
IUPAC Name	(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILES	CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H](C)[C@@H](NC(=O)[C@H](C)N)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)O
InChI	InChI=1S/C25H41N7O8S/c1-11(2)18(23(37)28-13(4)25(39)40)30-21(35)15-10-41-14(5)19(31-20(34)12(3)26)24(38)32-8-6-7-16(32)22(36)27-9-17(33)29-15/h11-16,18-19H,6-10,26H2,1-5H3,(H,27,36)(H,28,37)(H,29,33)(H,30,35)(H,31,34)(H,39,40)/t12-,13-,14-,15-,16-,18-,19+/m0/s1
InChIKey	XAIBVKKWEHGDJJ-LXSMPZMBSA-N
XLogP	-2.72
TPSA	229.13 Å²
H-Bond Donors	7
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 11456174) is (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CS[C@@H](C)[C@@H](NC(=O)[C@H](C)N)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is XAIBVKKWEHGDJJ-LXSMPZMBSA-N. The full InChI is InChI=1S/C25H41N7O8S/c1-11(2)18(23(37)28-13(4)25(39)40)30-21(35)15-10-41-14(5)19(31-20(34)12(3)26)24(38)32-8-6-7-16(32)22(36)27-9-17(33)29-15/h11-16,18-19H,6-10,26H2,1-5H3,(H,27,36)(H,28,37)(H,29,33)(H,30,35)(H,31,34)(H,39,40)/t12-,13-,14-,15-,16-,18-,19+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 599.71 g/mol, XLogP of -2.72, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 11456174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).